1-[4-[5-chloro-2-[4-[(2,2-difluoropropylamino)methyl]-1,3-oxazol-5-yl]-2,3-dihydro-1-benzofuran-7-yl]thieno[3,2-d]pyrimidin-6-yl]propan-1-ol;1-[4-[5-chloro-2-[5-(dimethylamino)-2-methyl-4,5,6,7-tetrahydroindazol-3-yl]-2,3-dihydro-1-benzofuran-7-yl]thieno[3,2-d]pyrimidin-6-yl]propan-1-ol;[5-chloro-7-[2-(hydroxymethyl)thieno[3,2-b]pyridin-7-yl]-2,3-dihydro-1-benzofuran-2-yl]-(3-hydroxypyrrolidin-1-yl)methanone;[5-chloro-7-[7-(1-hydroxypropyl)quinolin-4-yl]-2,3-dihydro-1-benzofuran-2-yl]-piperazin-1-ylmethanone;[5-chloro-7-[2-(1-hydroxypropyl)thieno[3,2-b]pyridin-7-yl]-2,3-dihydro-1-benzofuran-2-yl]-[4-(3H-pyrrol-4-yl)piperidin-1-yl]methanone;1-[7-[5-chloro-2-methyl-2-(4,5,6,7-tetrahydro-[1,2]oxazolo[4,3-c]pyridin-3-yl)-3H-1-benzofuran-7-yl]thieno[3,2-b]pyridin-2-yl]propan-1-ol;[7-[5-chloro-2-(4,5,6,7-tetrahydro-[1,2]oxazolo[4,3-c]pyridin-3-yl)-2,3-dihydro-1-benzofuran-7-yl]pyrazolo[1,5-a]pyrimidin-2-yl]methanol;1-[7-[5-chloro-2-(4,5,6,7-tetrahydro-[1,2]oxazolo[4,3-c]pyridin-3-yl)-2,3-dihydro-1-benzofuran-7-yl]pyrazolo[1,5-a]pyrimidin-2-yl]propan-1-ol;7-[2-(hydroxymethyl)thieno[3,2-b]pyridin-7-yl]-2-(piperazine-1-carbonyl)-2,3-dihydro-1-benzofuran-5-carbonitrile

C216H210Cl8F2N34O27S6 — CID 158108097

IUPAC1-[4-[5-chloro-2-[4-[(2,2-difluoropropylamino)methyl]-1,3-oxazol-5-yl]-2,3-dihydro-1-benzofuran-7-yl]thieno[3,2-d]pyrimidin-6-yl]propan-1-ol;1-[4-[5-chloro-2-[5-(dimethylamino)-2-methyl-4,5,6,7-tetrahydroindazol-3-yl]-2,3-dihydro-1-benzofuran-7-yl]thieno[3,2-d]pyrimidin-6-yl]propan-1-ol;[5-chloro-7-[2-(hydroxymethyl)thieno[3,2-b]pyridin-7-yl]-2,3-dihydro-1-benzofuran-2-yl]-(3-hydroxypyrrolidin-1-yl)methanone;[5-chloro-7-[7-(1-hydroxypropyl)quinolin-4-yl]-2,3-dihydro-1-benzofuran-2-yl]-piperazin-1-ylmethanone;[5-chloro-7-[2-(1-hydroxypropyl)thieno[3,2-b]pyridin-7-yl]-2,3-dihydro-1-benzofuran-2-yl]-[4-(3H-pyrrol-4-yl)piperidin-1-yl]methanone;1-[7-[5-chloro-2-methyl-2-(4,5,6,7-tetrahydro-[1,2]oxazolo[4,3-c]pyridin-3-yl)-3H-1-benzofuran-7-yl]thieno[3,2-b]pyridin-2-yl]propan-1-ol;[7-[5-chloro-2-(4,5,6,7-tetrahydro-[1,2]oxazolo[4,3-c]pyridin-3-yl)-2,3-dihydro-1-benzofuran-7-yl]pyrazolo[1,5-a]pyrimidin-2-yl]methanol;1-[7-[5-chloro-2-(4,5,6,7-tetrahydro-[1,2]oxazolo[4,3-c]pyridin-3-yl)-2,3-dihydro-1-benzofuran-7-yl]pyrazolo[1,5-a]pyrimidin-2-yl]propan-1-ol;7-[2-(hydroxymethyl)thieno[3,2-b]pyridin-7-yl]-2-(piperazine-1-carbonyl)-2,3-dihydro-1-benzofuran-5-carbonitrile
SMILESCCC(O)c1cc2nccc(-c3cc(Cl)cc4c3OC(C(=O)N3CCC(C5=CN=CC5)CC3)C4)c2s1.CCC(O)c1cc2nccc(-c3cc(Cl)cc4c3OC(C)(c3onc5c3CNCC5)C4)c2s1.CCC(O)c1cc2nccc(-c3cc(Cl)cc4c3OC(c3onc5c3CNCC5)C4)n2n1.CCC(O)c1cc2ncnc(-c3cc(Cl)cc4c3OC(c3c5c(nn3C)CCC(N(C)C)C5)C4)c2s1.CCC(O)c1cc2ncnc(-c3cc(Cl)cc4c3OC(c3ocnc3CNCC(C)(F)F)C4)c2s1.CCC(O)c1ccc2c(-c3cc(Cl)cc4c3OC(C(=O)N3CCNCC3)C4)ccnc2c1.N#Cc1cc2c(c(-c3ccnc4cc(CO)sc34)c1)OC(C(=O)N1CCNCC1)C2.O=C(C1Cc2cc(Cl)cc(-c3ccnc4cc(CO)sc34)c2O1)N1CCC(O)C1.OCc1cc2nccc(-c3cc(Cl)cc4c3OC(c3onc5c3CNCC5)C4)n2n1
InChIInChI=1S/C28H28ClN3O3S.C27H30ClN5O2S.C25H24ClN3O3S.C25H26ClN3O3.C24H23ClF2N4O3S.C23H22ClN5O3.C22H20N4O3S.C21H18ClN5O3.C21H19ClN2O4S/c1-2-23(33)25-14-22-27(36-25)20(4-8-31-22)21-13-19(29)11-18-12-24(35-26(18)21)28(34)32-9-5-16(6-10-32)17-3-7-30-15-17;1-5-21(34)23-12-20-27(36-23)24(30-13-29-20)18-10-15(28)8-14-9-22(35-26(14)18)25-17-11-16(32(2)3)6-7-19(17)31-33(25)4;1-3-20(30)21-10-19-23(33-21)15(4-7-28-19)16-9-14(26)8-13-11-25(2,31-22(13)16)24-17-12-27-6-5-18(17)29-32-24;1-2-22(30)15-3-4-19-18(5-6-28-21(19)12-15)20-14-17(26)11-16-13-23(32-24(16)20)25(31)29-9-7-27-8-10-29;1-3-17(32)19-7-15-23(35-19)20(30-10-29-15)14-6-13(25)4-12-5-18(34-21(12)14)22-16(31-11-33-22)8-28-9-24(2,26)27;1-2-19(30)17-10-21-26-6-4-18(29(21)27-17)14-9-13(24)7-12-8-20(31-22(12)14)23-15-11-25-5-3-16(15)28-32-23;23-11-13-7-14-9-19(22(28)26-5-3-24-4-6-26)29-20(14)17(8-13)16-1-2-25-18-10-15(12-27)30-21(16)18;22-12-5-11-6-18(21-15-9-23-3-1-16(15)26-30-21)29-20(11)14(7-12)17-2-4-24-19-8-13(10-28)25-27(17)19;22-12-5-11-6-18(21(27)24-4-2-13(26)9-24)28-19(11)16(7-12)15-1-3-23-17-8-14(10-25)29-20(15)17/h4,7-8,11,13-16,23-24,33H,2-3,5-6,9-10,12H2,1H3;8,10,12-13,16,21-22,34H,5-7,9,11H2,1-4H3;4,7-10,20,27,30H,3,5-6,11-12H2,1-2H3;3-6,11-12,14,22-23,27,30H,2,7-10,13H2,1H3;4,6-7,10-11,17-18,28,32H,3,5,8-9H2,1-2H3;4,6-7,9-10,19-20,25,30H,2-3,5,8,11H2,1H3;1-2,7-8,10,19,24,27H,3-6,9,12H2;2,4-5,7-8,18,23,28H,1,3,6,9-10H2;1,3,5,7-8,13,18,25-26H,2,4,6,9-10H2
InChIKeyFQBVIPWCKBHFSC-UHFFFAOYSA-N
MW4228.29 g/mol
LogP38.11
Rot. Bonds39

About 1-[4-[5-chloro-2-[4-[(2,2-difluoropropylamino)methyl]-1,3-oxazol-5-yl]-2,3-dihydro-1-benzofuran-7-yl]thieno[3,2-d]pyrimidin-6-yl]propan-1-ol;1-[4-[5-chloro-2-[5-(dimethylamino)-2-methyl-4,5,6,7-tetrahydroindazol-3-yl]-2,3-dihydro-1-benzofuran-7-yl]thieno[3,2-d]pyrimidin-6-yl]propan-1-ol;[5-chloro-7-[2-(hydroxymethyl)thieno[3,2-b]pyridin-7-yl]-2,3-dihydro-1-benzofuran-2-yl]-(3-hydroxypyrrolidin-1-yl)methanone;[5-chloro-7-[7-(1-hydroxypropyl)quinolin-4-yl]-2,3-dihydro-1-benzofuran-2-yl]-piperazin-1-ylmethanone;[5-chloro-7-[2-(1-hydroxypropyl)thieno[3,2-b]pyridin-7-yl]-2,3-dihydro-1-benzofuran-2-yl]-[4-(3H-pyrrol-4-yl)piperidin-1-yl]methanone;1-[7-[5-chloro-2-methyl-2-(4,5,6,7-tetrahydro-[1,2]oxazolo[4,3-c]pyridin-3-yl)-3H-1-benzofuran-7-yl]thieno[3,2-b]pyridin-2-yl]propan-1-ol;[7-[5-chloro-2-(4,5,6,7-tetrahydro-[1,2]oxazolo[4,3-c]pyridin-3-yl)-2,3-dihydro-1-benzofuran-7-yl]pyrazolo[1,5-a]pyrimidin-2-yl]methanol;1-[7-[5-chloro-2-(4,5,6,7-tetrahydro-[1,2]oxazolo[4,3-c]pyridin-3-yl)-2,3-dihydro-1-benzofuran-7-yl]pyrazolo[1,5-a]pyrimidin-2-yl]propan-1-ol;7-[2-(hydroxymethyl)thieno[3,2-b]pyridin-7-yl]-2-(piperazine-1-carbonyl)-2,3-dihydro-1-benzofuran-5-carbonitrile

1-[4-[5-chloro-2-[4-[(2,2-difluoropropylamino)methyl]-1,3-oxazol-5-yl]-2,3-dihydro-1-benzofuran-7-yl]thieno[3,2-d]pyrimidin-6-yl]propan-1-ol;1-[4-[5-chloro-2-[5-(dimethylamino)-2-methyl-4,5,6,7-tetrahydroindazol-3-yl]-2,3-dihydro-1-benzofuran-7-yl]thieno[3,2-d]pyrimidin-6-yl]propan-1-ol;[5-chloro-7-[2-(hydroxymethyl)thieno[3,2-b]pyridin-7-yl]-2,3-dihydro-1-benzofuran-2-yl]-(3-hydroxypyrrolidin-1-yl)methanone;[5-chloro-7-[7-(1-hydroxypropyl)quinolin-4-yl]-2,3-dihydro-1-benzofuran-2-yl]-piperazin-1-ylmethanone;[5-chloro-7-[2-(1-hydroxypropyl)thieno[3,2-b]pyridin-7-yl]-2,3-dihydro-1-benzofuran-2-yl]-[4-(3H-pyrrol-4-yl)piperidin-1-yl]methanone;1-[7-[5-chloro-2-methyl-2-(4,5,6,7-tetrahydro-[1,2]oxazolo[4,3-c]pyridin-3-yl)-3H-1-benzofuran-7-yl]thieno[3,2-b]pyridin-2-yl]propan-1-ol;[7-[5-chloro-2-(4,5,6,7-tetrahydro-[1,2]oxazolo[4,3-c]pyridin-3-yl)-2,3-dihydro-1-benzofuran-7-yl]pyrazolo[1,5-a]pyrimidin-2-yl]methanol;1-[7-[5-chloro-2-(4,5,6,7-tetrahydro-[1,2]oxazolo[4,3-c]pyridin-3-yl)-2,3-dihydro-1-benzofuran-7-yl]pyrazolo[1,5-a]pyrimidin-2-yl]propan-1-ol;7-[2-(hydroxymethyl)thieno[3,2-b]pyridin-7-yl]-2-(piperazine-1-carbonyl)-2,3-dihydro-1-benzofuran-5-carbonitrile (PubChem CID 158108097) has the molecular formula C216H210Cl8F2N34O27S6 and a molecular weight of 4228.29 g/mol. Its IUPAC name is 1-[4-[5-chloro-2-[4-[(2,2-difluoropropylamino)methyl]-1,3-oxazol-5-yl]-2,3-dihydro-1-benzofuran-7-yl]thieno[3,2-d]pyrimidin-6-yl]propan-1-ol;1-[4-[5-chloro-2-[5-(dimethylamino)-2-methyl-4,5,6,7-tetrahydroindazol-3-yl]-2,3-dihydro-1-benzofuran-7-yl]thieno[3,2-d]pyrimidin-6-yl]propan-1-ol;[5-chloro-7-[2-(hydroxymethyl)thieno[3,2-b]pyridin-7-yl]-2,3-dihydro-1-benzofuran-2-yl]-(3-hydroxypyrrolidin-1-yl)methanone;[5-chloro-7-[7-(1-hydroxypropyl)quinolin-4-yl]-2,3-dihydro-1-benzofuran-2-yl]-piperazin-1-ylmethanone;[5-chloro-7-[2-(1-hydroxypropyl)thieno[3,2-b]pyridin-7-yl]-2,3-dihydro-1-benzofuran-2-yl]-[4-(3H-pyrrol-4-yl)piperidin-1-yl]methanone;1-[7-[5-chloro-2-methyl-2-(4,5,6,7-tetrahydro-[1,2]oxazolo[4,3-c]pyridin-3-yl)-3H-1-benzofuran-7-yl]thieno[3,2-b]pyridin-2-yl]propan-1-ol;[7-[5-chloro-2-(4,5,6,7-tetrahydro-[1,2]oxazolo[4,3-c]pyridin-3-yl)-2,3-dihydro-1-benzofuran-7-yl]pyrazolo[1,5-a]pyrimidin-2-yl]methanol;1-[7-[5-chloro-2-(4,5,6,7-tetrahydro-[1,2]oxazolo[4,3-c]pyridin-3-yl)-2,3-dihydro-1-benzofuran-7-yl]pyrazolo[1,5-a]pyrimidin-2-yl]propan-1-ol;7-[2-(hydroxymethyl)thieno[3,2-b]pyridin-7-yl]-2-(piperazine-1-carbonyl)-2,3-dihydro-1-benzofuran-5-carbonitrile.

Molecular Properties

Compound Name1-[4-[5-chloro-2-[4-[(2,2-difluoropropylamino)methyl]-1,3-oxazol-5-yl]-2,3-dihydro-1-benzofuran-7-yl]thieno[3,2-d]pyrimidin-6-yl]propan-1-ol;1-[4-[5-chloro-2-[5-(dimethylamino)-2-methyl-4,5,6,7-tetrahydroindazol-3-yl]-2,3-dihydro-1-benzofuran-7-yl]thieno[3,2-d]pyrimidin-6-yl]propan-1-ol;[5-chloro-7-[2-(hydroxymethyl)thieno[3,2-b]pyridin-7-yl]-2,3-dihydro-1-benzofuran-2-yl]-(3-hydroxypyrrolidin-1-yl)methanone;[5-chloro-7-[7-(1-hydroxypropyl)quinolin-4-yl]-2,3-dihydro-1-benzofuran-2-yl]-piperazin-1-ylmethanone;[5-chloro-7-[2-(1-hydroxypropyl)thieno[3,2-b]pyridin-7-yl]-2,3-dihydro-1-benzofuran-2-yl]-[4-(3H-pyrrol-4-yl)piperidin-1-yl]methanone;1-[7-[5-chloro-2-methyl-2-(4,5,6,7-tetrahydro-[1,2]oxazolo[4,3-c]pyridin-3-yl)-3H-1-benzofuran-7-yl]thieno[3,2-b]pyridin-2-yl]propan-1-ol;[7-[5-chloro-2-(4,5,6,7-tetrahydro-[1,2]oxazolo[4,3-c]pyridin-3-yl)-2,3-dihydro-1-benzofuran-7-yl]pyrazolo[1,5-a]pyrimidin-2-yl]methanol;1-[7-[5-chloro-2-(4,5,6,7-tetrahydro-[1,2]oxazolo[4,3-c]pyridin-3-yl)-2,3-dihydro-1-benzofuran-7-yl]pyrazolo[1,5-a]pyrimidin-2-yl]propan-1-ol;7-[2-(hydroxymethyl)thieno[3,2-b]pyridin-7-yl]-2-(piperazine-1-carbonyl)-2,3-dihydro-1-benzofuran-5-carbonitrile
PubChem CID158108097
Molecular FormulaC216H210Cl8F2N34O27S6
Molecular Weight4228.29 g/mol
Exact Mass4221.19
IUPAC Name1-[4-[5-chloro-2-[4-[(2,2-difluoropropylamino)methyl]-1,3-oxazol-5-yl]-2,3-dihydro-1-benzofuran-7-yl]thieno[3,2-d]pyrimidin-6-yl]propan-1-ol;1-[4-[5-chloro-2-[5-(dimethylamino)-2-methyl-4,5,6,7-tetrahydroindazol-3-yl]-2,3-dihydro-1-benzofuran-7-yl]thieno[3,2-d]pyrimidin-6-yl]propan-1-ol;[5-chloro-7-[2-(hydroxymethyl)thieno[3,2-b]pyridin-7-yl]-2,3-dihydro-1-benzofuran-2-yl]-(3-hydroxypyrrolidin-1-yl)methanone;[5-chloro-7-[7-(1-hydroxypropyl)quinolin-4-yl]-2,3-dihydro-1-benzofuran-2-yl]-piperazin-1-ylmethanone;[5-chloro-7-[2-(1-hydroxypropyl)thieno[3,2-b]pyridin-7-yl]-2,3-dihydro-1-benzofuran-2-yl]-[4-(3H-pyrrol-4-yl)piperidin-1-yl]methanone;1-[7-[5-chloro-2-methyl-2-(4,5,6,7-tetrahydro-[1,2]oxazolo[4,3-c]pyridin-3-yl)-3H-1-benzofuran-7-yl]thieno[3,2-b]pyridin-2-yl]propan-1-ol;[7-[5-chloro-2-(4,5,6,7-tetrahydro-[1,2]oxazolo[4,3-c]pyridin-3-yl)-2,3-dihydro-1-benzofuran-7-yl]pyrazolo[1,5-a]pyrimidin-2-yl]methanol;1-[7-[5-chloro-2-(4,5,6,7-tetrahydro-[1,2]oxazolo[4,3-c]pyridin-3-yl)-2,3-dihydro-1-benzofuran-7-yl]pyrazolo[1,5-a]pyrimidin-2-yl]propan-1-ol;7-[2-(hydroxymethyl)thieno[3,2-b]pyridin-7-yl]-2-(piperazine-1-carbonyl)-2,3-dihydro-1-benzofuran-5-carbonitrile
SMILESCCC(O)c1cc2nccc(-c3cc(Cl)cc4c3OC(C(=O)N3CCC(C5=CN=CC5)CC3)C4)c2s1.CCC(O)c1cc2nccc(-c3cc(Cl)cc4c3OC(C)(c3onc5c3CNCC5)C4)c2s1.CCC(O)c1cc2nccc(-c3cc(Cl)cc4c3OC(c3onc5c3CNCC5)C4)n2n1.CCC(O)c1cc2ncnc(-c3cc(Cl)cc4c3OC(c3c5c(nn3C)CCC(N(C)C)C5)C4)c2s1.CCC(O)c1cc2ncnc(-c3cc(Cl)cc4c3OC(c3ocnc3CNCC(C)(F)F)C4)c2s1.CCC(O)c1ccc2c(-c3cc(Cl)cc4c3OC(C(=O)N3CCNCC3)C4)ccnc2c1.N#Cc1cc2c(c(-c3ccnc4cc(CO)sc34)c1)OC(C(=O)N1CCNCC1)C2.O=C(C1Cc2cc(Cl)cc(-c3ccnc4cc(CO)sc34)c2O1)N1CCC(O)C1.OCc1cc2nccc(-c3cc(Cl)cc4c3OC(c3onc5c3CNCC5)C4)n2n1
InChIInChI=1S/C28H28ClN3O3S.C27H30ClN5O2S.C25H24ClN3O3S.C25H26ClN3O3.C24H23ClF2N4O3S.C23H22ClN5O3.C22H20N4O3S.C21H18ClN5O3.C21H19ClN2O4S/c1-2-23(33)25-14-22-27(36-25)20(4-8-31-22)21-13-19(29)11-18-12-24(35-26(18)21)28(34)32-9-5-16(6-10-32)17-3-7-30-15-17;1-5-21(34)23-12-20-27(36-23)24(30-13-29-20)18-10-15(28)8-14-9-22(35-26(14)18)25-17-11-16(32(2)3)6-7-19(17)31-33(25)4;1-3-20(30)21-10-19-23(33-21)15(4-7-28-19)16-9-14(26)8-13-11-25(2,31-22(13)16)24-17-12-27-6-5-18(17)29-32-24;1-2-22(30)15-3-4-19-18(5-6-28-21(19)12-15)20-14-17(26)11-16-13-23(32-24(16)20)25(31)29-9-7-27-8-10-29;1-3-17(32)19-7-15-23(35-19)20(30-10-29-15)14-6-13(25)4-12-5-18(34-21(12)14)22-16(31-11-33-22)8-28-9-24(2,26)27;1-2-19(30)17-10-21-26-6-4-18(29(21)27-17)14-9-13(24)7-12-8-20(31-22(12)14)23-15-11-25-5-3-16(15)28-32-23;23-11-13-7-14-9-19(22(28)26-5-3-24-4-6-26)29-20(14)17(8-13)16-1-2-25-18-10-15(12-27)30-21(16)18;22-12-5-11-6-18(21-15-9-23-3-1-16(15)26-30-21)29-20(11)14(7-12)17-2-4-24-19-8-13(10-28)25-27(17)19;22-12-5-11-6-18(21(27)24-4-2-13(26)9-24)28-19(11)16(7-12)15-1-3-23-17-8-14(10-25)29-20(15)17/h4,7-8,11,13-16,23-24,33H,2-3,5-6,9-10,12H2,1H3;8,10,12-13,16,21-22,34H,5-7,9,11H2,1-4H3;4,7-10,20,27,30H,3,5-6,11-12H2,1-2H3;3-6,11-12,14,22-23,27,30H,2,7-10,13H2,1H3;4,6-7,10-11,17-18,28,32H,3,5,8-9H2,1-2H3;4,6-7,9-10,19-20,25,30H,2-3,5,8,11H2,1H3;1-2,7-8,10,19,24,27H,3-6,9,12H2;2,4-5,7-8,18,23,28H,1,3,6,9-10H2;1,3,5,7-8,13,18,25-26H,2,4,6,9-10H2
InChIKeyFQBVIPWCKBHFSC-UHFFFAOYSA-N
XLogP38.11
TPSA776.51 Ų
H-Bond Donors16
H-Bond Acceptors63
Rotatable Bonds39
Heavy Atoms293
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004228.29
LogP ≤ 538.11
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1063

Analyze 1-[4-[5-chloro-2-[4-[(2,2-difluoropropylamino)methyl]-1,3-oxazol-5-yl]-2,3-dihydro-1-benzofuran-7-yl]thieno[3,2-d]pyrimidin-6-yl]propan-1-ol;1-[4-[5-chloro-2-[5-(dimethylamino)-2-methyl-4,5,6,7-tetrahydroindazol-3-yl]-2,3-dihydro-1-benzofuran-7-yl]thieno[3,2-d]pyrimidin-6-yl]propan-1-ol;[5-chloro-7-[2-(hydroxymethyl)thieno[3,2-b]pyridin-7-yl]-2,3-dihydro-1-benzofuran-2-yl]-(3-hydroxypyrrolidin-1-yl)methanone;[5-chloro-7-[7-(1-hydroxypropyl)quinolin-4-yl]-2,3-dihydro-1-benzofuran-2-yl]-piperazin-1-ylmethanone;[5-chloro-7-[2-(1-hydroxypropyl)thieno[3,2-b]pyridin-7-yl]-2,3-dihydro-1-benzofuran-2-yl]-[4-(3H-pyrrol-4-yl)piperidin-1-yl]methanone;1-[7-[5-chloro-2-methyl-2-(4,5,6,7-tetrahydro-[1,2]oxazolo[4,3-c]pyridin-3-yl)-3H-1-benzofuran-7-yl]thieno[3,2-b]pyridin-2-yl]propan-1-ol;[7-[5-chloro-2-(4,5,6,7-tetrahydro-[1,2]oxazolo[4,3-c]pyridin-3-yl)-2,3-dihydro-1-benzofuran-7-yl]pyrazolo[1,5-a]pyrimidin-2-yl]methanol;1-[7-[5-chloro-2-(4,5,6,7-tetrahydro-[1,2]oxazolo[4,3-c]pyridin-3-yl)-2,3-dihydro-1-benzofuran-7-yl]pyrazolo[1,5-a]pyrimidin-2-yl]propan-1-ol;7-[2-(hydroxymethyl)thieno[3,2-b]pyridin-7-yl]-2-(piperazine-1-carbonyl)-2,3-dihydro-1-benzofuran-5-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-chloro-2-[4-[(2,2-difluoropropylamino)methyl]-1,3-oxazol-5-yl]-2,3-dihydro-1-benzofuran-7-yl]thieno[3,2-d]pyrimidin-6-yl]propan-1-ol;1-[4-[5-chloro-2-[5-(dimethylamino)-2-methyl-4,5,6,7-tetrahydroindazol-3-yl]-2,3-dihydro-1-benzofuran-7-yl]thieno[3,2-d]pyrimidin-6-yl]propan-1-ol;[5-chloro-7-[2-(hydroxymethyl)thieno[3,2-b]pyridin-7-yl]-2,3-dihydro-1-benzofuran-2-yl]-(3-hydroxypyrrolidin-1-yl)methanone;[5-chloro-7-[7-(1-hydroxypropyl)quinolin-4-yl]-2,3-dihydro-1-benzofuran-2-yl]-piperazin-1-ylmethanone;[5-chloro-7-[2-(1-hydroxypropyl)thieno[3,2-b]pyridin-7-yl]-2,3-dihydro-1-benzofuran-2-yl]-[4-(3H-pyrrol-4-yl)piperidin-1-yl]methanone;1-[7-[5-chloro-2-methyl-2-(4,5,6,7-tetrahydro-[1,2]oxazolo[4,3-c]pyridin-3-yl)-3H-1-benzofuran-7-yl]thieno[3,2-b]pyridin-2-yl]propan-1-ol;[7-[5-chloro-2-(4,5,6,7-tetrahydro-[1,2]oxazolo[4,3-c]pyridin-3-yl)-2,3-dihydro-1-benzofuran-7-yl]pyrazolo[1,5-a]pyrimidin-2-yl]methanol;1-[7-[5-chloro-2-(4,5,6,7-tetrahydro-[1,2]oxazolo[4,3-c]pyridin-3-yl)-2,3-dihydro-1-benzofuran-7-yl]pyrazolo[1,5-a]pyrimidin-2-yl]propan-1-ol;7-[2-(hydroxymethyl)thieno[3,2-b]pyridin-7-yl]-2-(piperazine-1-carbonyl)-2,3-dihydro-1-benzofuran-5-carbonitrile?
The IUPAC name of 1-[4-[5-chloro-2-[4-[(2,2-difluoropropylamino)methyl]-1,3-oxazol-5-yl]-2,3-dihydro-1-benzofuran-7-yl]thieno[3,2-d]pyrimidin-6-yl]propan-1-ol;1-[4-[5-chloro-2-[5-(dimethylamino)-2-methyl-4,5,6,7-tetrahydroindazol-3-yl]-2,3-dihydro-1-benzofuran-7-yl]thieno[3,2-d]pyrimidin-6-yl]propan-1-ol;[5-chloro-7-[2-(hydroxymethyl)thieno[3,2-b]pyridin-7-yl]-2,3-dihydro-1-benzofuran-2-yl]-(3-hydroxypyrrolidin-1-yl)methanone;[5-chloro-7-[7-(1-hydroxypropyl)quinolin-4-yl]-2,3-dihydro-1-benzofuran-2-yl]-piperazin-1-ylmethanone;[5-chloro-7-[2-(1-hydroxypropyl)thieno[3,2-b]pyridin-7-yl]-2,3-dihydro-1-benzofuran-2-yl]-[4-(3H-pyrrol-4-yl)piperidin-1-yl]methanone;1-[7-[5-chloro-2-methyl-2-(4,5,6,7-tetrahydro-[1,2]oxazolo[4,3-c]pyridin-3-yl)-3H-1-benzofuran-7-yl]thieno[3,2-b]pyridin-2-yl]propan-1-ol;[7-[5-chloro-2-(4,5,6,7-tetrahydro-[1,2]oxazolo[4,3-c]pyridin-3-yl)-2,3-dihydro-1-benzofuran-7-yl]pyrazolo[1,5-a]pyrimidin-2-yl]methanol;1-[7-[5-chloro-2-(4,5,6,7-tetrahydro-[1,2]oxazolo[4,3-c]pyridin-3-yl)-2,3-dihydro-1-benzofuran-7-yl]pyrazolo[1,5-a]pyrimidin-2-yl]propan-1-ol;7-[2-(hydroxymethyl)thieno[3,2-b]pyridin-7-yl]-2-(piperazine-1-carbonyl)-2,3-dihydro-1-benzofuran-5-carbonitrile (CID 158108097) is 1-[4-[5-chloro-2-[4-[(2,2-difluoropropylamino)methyl]-1,3-oxazol-5-yl]-2,3-dihydro-1-benzofuran-7-yl]thieno[3,2-d]pyrimidin-6-yl]propan-1-ol;1-[4-[5-chloro-2-[5-(dimethylamino)-2-methyl-4,5,6,7-tetrahydroindazol-3-yl]-2,3-dihydro-1-benzofuran-7-yl]thieno[3,2-d]pyrimidin-6-yl]propan-1-ol;[5-chloro-7-[2-(hydroxymethyl)thieno[3,2-b]pyridin-7-yl]-2,3-dihydro-1-benzofuran-2-yl]-(3-hydroxypyrrolidin-1-yl)methanone;[5-chloro-7-[7-(1-hydroxypropyl)quinolin-4-yl]-2,3-dihydro-1-benzofuran-2-yl]-piperazin-1-ylmethanone;[5-chloro-7-[2-(1-hydroxypropyl)thieno[3,2-b]pyridin-7-yl]-2,3-dihydro-1-benzofuran-2-yl]-[4-(3H-pyrrol-4-yl)piperidin-1-yl]methanone;1-[7-[5-chloro-2-methyl-2-(4,5,6,7-tetrahydro-[1,2]oxazolo[4,3-c]pyridin-3-yl)-3H-1-benzofuran-7-yl]thieno[3,2-b]pyridin-2-yl]propan-1-ol;[7-[5-chloro-2-(4,5,6,7-tetrahydro-[1,2]oxazolo[4,3-c]pyridin-3-yl)-2,3-dihydro-1-benzofuran-7-yl]pyrazolo[1,5-a]pyrimidin-2-yl]methanol;1-[7-[5-chloro-2-(4,5,6,7-tetrahydro-[1,2]oxazolo[4,3-c]pyridin-3-yl)-2,3-dihydro-1-benzofuran-7-yl]pyrazolo[1,5-a]pyrimidin-2-yl]propan-1-ol;7-[2-(hydroxymethyl)thieno[3,2-b]pyridin-7-yl]-2-(piperazine-1-carbonyl)-2,3-dihydro-1-benzofuran-5-carbonitrile.
What is the SMILES notation for 1-[4-[5-chloro-2-[4-[(2,2-difluoropropylamino)methyl]-1,3-oxazol-5-yl]-2,3-dihydro-1-benzofuran-7-yl]thieno[3,2-d]pyrimidin-6-yl]propan-1-ol;1-[4-[5-chloro-2-[5-(dimethylamino)-2-methyl-4,5,6,7-tetrahydroindazol-3-yl]-2,3-dihydro-1-benzofuran-7-yl]thieno[3,2-d]pyrimidin-6-yl]propan-1-ol;[5-chloro-7-[2-(hydroxymethyl)thieno[3,2-b]pyridin-7-yl]-2,3-dihydro-1-benzofuran-2-yl]-(3-hydroxypyrrolidin-1-yl)methanone;[5-chloro-7-[7-(1-hydroxypropyl)quinolin-4-yl]-2,3-dihydro-1-benzofuran-2-yl]-piperazin-1-ylmethanone;[5-chloro-7-[2-(1-hydroxypropyl)thieno[3,2-b]pyridin-7-yl]-2,3-dihydro-1-benzofuran-2-yl]-[4-(3H-pyrrol-4-yl)piperidin-1-yl]methanone;1-[7-[5-chloro-2-methyl-2-(4,5,6,7-tetrahydro-[1,2]oxazolo[4,3-c]pyridin-3-yl)-3H-1-benzofuran-7-yl]thieno[3,2-b]pyridin-2-yl]propan-1-ol;[7-[5-chloro-2-(4,5,6,7-tetrahydro-[1,2]oxazolo[4,3-c]pyridin-3-yl)-2,3-dihydro-1-benzofuran-7-yl]pyrazolo[1,5-a]pyrimidin-2-yl]methanol;1-[7-[5-chloro-2-(4,5,6,7-tetrahydro-[1,2]oxazolo[4,3-c]pyridin-3-yl)-2,3-dihydro-1-benzofuran-7-yl]pyrazolo[1,5-a]pyrimidin-2-yl]propan-1-ol;7-[2-(hydroxymethyl)thieno[3,2-b]pyridin-7-yl]-2-(piperazine-1-carbonyl)-2,3-dihydro-1-benzofuran-5-carbonitrile?
The canonical SMILES for 1-[4-[5-chloro-2-[4-[(2,2-difluoropropylamino)methyl]-1,3-oxazol-5-yl]-2,3-dihydro-1-benzofuran-7-yl]thieno[3,2-d]pyrimidin-6-yl]propan-1-ol;1-[4-[5-chloro-2-[5-(dimethylamino)-2-methyl-4,5,6,7-tetrahydroindazol-3-yl]-2,3-dihydro-1-benzofuran-7-yl]thieno[3,2-d]pyrimidin-6-yl]propan-1-ol;[5-chloro-7-[2-(hydroxymethyl)thieno[3,2-b]pyridin-7-yl]-2,3-dihydro-1-benzofuran-2-yl]-(3-hydroxypyrrolidin-1-yl)methanone;[5-chloro-7-[7-(1-hydroxypropyl)quinolin-4-yl]-2,3-dihydro-1-benzofuran-2-yl]-piperazin-1-ylmethanone;[5-chloro-7-[2-(1-hydroxypropyl)thieno[3,2-b]pyridin-7-yl]-2,3-dihydro-1-benzofuran-2-yl]-[4-(3H-pyrrol-4-yl)piperidin-1-yl]methanone;1-[7-[5-chloro-2-methyl-2-(4,5,6,7-tetrahydro-[1,2]oxazolo[4,3-c]pyridin-3-yl)-3H-1-benzofuran-7-yl]thieno[3,2-b]pyridin-2-yl]propan-1-ol;[7-[5-chloro-2-(4,5,6,7-tetrahydro-[1,2]oxazolo[4,3-c]pyridin-3-yl)-2,3-dihydro-1-benzofuran-7-yl]pyrazolo[1,5-a]pyrimidin-2-yl]methanol;1-[7-[5-chloro-2-(4,5,6,7-tetrahydro-[1,2]oxazolo[4,3-c]pyridin-3-yl)-2,3-dihydro-1-benzofuran-7-yl]pyrazolo[1,5-a]pyrimidin-2-yl]propan-1-ol;7-[2-(hydroxymethyl)thieno[3,2-b]pyridin-7-yl]-2-(piperazine-1-carbonyl)-2,3-dihydro-1-benzofuran-5-carbonitrile is CCC(O)c1cc2nccc(-c3cc(Cl)cc4c3OC(C(=O)N3CCC(C5=CN=CC5)CC3)C4)c2s1.CCC(O)c1cc2nccc(-c3cc(Cl)cc4c3OC(C)(c3onc5c3CNCC5)C4)c2s1.CCC(O)c1cc2nccc(-c3cc(Cl)cc4c3OC(c3onc5c3CNCC5)C4)n2n1.CCC(O)c1cc2ncnc(-c3cc(Cl)cc4c3OC(c3c5c(nn3C)CCC(N(C)C)C5)C4)c2s1.CCC(O)c1cc2ncnc(-c3cc(Cl)cc4c3OC(c3ocnc3CNCC(C)(F)F)C4)c2s1.CCC(O)c1ccc2c(-c3cc(Cl)cc4c3OC(C(=O)N3CCNCC3)C4)ccnc2c1.N#Cc1cc2c(c(-c3ccnc4cc(CO)sc34)c1)OC(C(=O)N1CCNCC1)C2.O=C(C1Cc2cc(Cl)cc(-c3ccnc4cc(CO)sc34)c2O1)N1CCC(O)C1.OCc1cc2nccc(-c3cc(Cl)cc4c3OC(c3onc5c3CNCC5)C4)n2n1.
What is the InChIKey of 1-[4-[5-chloro-2-[4-[(2,2-difluoropropylamino)methyl]-1,3-oxazol-5-yl]-2,3-dihydro-1-benzofuran-7-yl]thieno[3,2-d]pyrimidin-6-yl]propan-1-ol;1-[4-[5-chloro-2-[5-(dimethylamino)-2-methyl-4,5,6,7-tetrahydroindazol-3-yl]-2,3-dihydro-1-benzofuran-7-yl]thieno[3,2-d]pyrimidin-6-yl]propan-1-ol;[5-chloro-7-[2-(hydroxymethyl)thieno[3,2-b]pyridin-7-yl]-2,3-dihydro-1-benzofuran-2-yl]-(3-hydroxypyrrolidin-1-yl)methanone;[5-chloro-7-[7-(1-hydroxypropyl)quinolin-4-yl]-2,3-dihydro-1-benzofuran-2-yl]-piperazin-1-ylmethanone;[5-chloro-7-[2-(1-hydroxypropyl)thieno[3,2-b]pyridin-7-yl]-2,3-dihydro-1-benzofuran-2-yl]-[4-(3H-pyrrol-4-yl)piperidin-1-yl]methanone;1-[7-[5-chloro-2-methyl-2-(4,5,6,7-tetrahydro-[1,2]oxazolo[4,3-c]pyridin-3-yl)-3H-1-benzofuran-7-yl]thieno[3,2-b]pyridin-2-yl]propan-1-ol;[7-[5-chloro-2-(4,5,6,7-tetrahydro-[1,2]oxazolo[4,3-c]pyridin-3-yl)-2,3-dihydro-1-benzofuran-7-yl]pyrazolo[1,5-a]pyrimidin-2-yl]methanol;1-[7-[5-chloro-2-(4,5,6,7-tetrahydro-[1,2]oxazolo[4,3-c]pyridin-3-yl)-2,3-dihydro-1-benzofuran-7-yl]pyrazolo[1,5-a]pyrimidin-2-yl]propan-1-ol;7-[2-(hydroxymethyl)thieno[3,2-b]pyridin-7-yl]-2-(piperazine-1-carbonyl)-2,3-dihydro-1-benzofuran-5-carbonitrile?
The InChIKey is FQBVIPWCKBHFSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClN3O3S.C27H30ClN5O2S.C25H24ClN3O3S.C25H26ClN3O3.C24H23ClF2N4O3S.C23H22ClN5O3.C22H20N4O3S.C21H18ClN5O3.C21H19ClN2O4S/c1-2-23(33)25-14-22-27(36-25)20(4-8-31-22)21-13-19(29)11-18-12-24(35-26(18)21)28(34)32-9-5-16(6-10-32)17-3-7-30-15-17;1-5-21(34)23-12-20-27(36-23)24(30-13-29-20)18-10-15(28)8-14-9-22(35-26(14)18)25-17-11-16(32(2)3)6-7-19(17)31-33(25)4;1-3-20(30)21-10-19-23(33-21)15(4-7-28-19)16-9-14(26)8-13-11-25(2,31-22(13)16)24-17-12-27-6-5-18(17)29-32-24;1-2-22(30)15-3-4-19-18(5-6-28-21(19)12-15)20-14-17(26)11-16-13-23(32-24(16)20)25(31)29-9-7-27-8-10-29;1-3-17(32)19-7-15-23(35-19)20(30-10-29-15)14-6-13(25)4-12-5-18(34-21(12)14)22-16(31-11-33-22)8-28-9-24(2,26)27;1-2-19(30)17-10-21-26-6-4-18(29(21)27-17)14-9-13(24)7-12-8-20(31-22(12)14)23-15-11-25-5-3-16(15)28-32-23;23-11-13-7-14-9-19(22(28)26-5-3-24-4-6-26)29-20(14)17(8-13)16-1-2-25-18-10-15(12-27)30-21(16)18;22-12-5-11-6-18(21-15-9-23-3-1-16(15)26-30-21)29-20(11)14(7-12)17-2-4-24-19-8-13(10-28)25-27(17)19;22-12-5-11-6-18(21(27)24-4-2-13(26)9-24)28-19(11)16(7-12)15-1-3-23-17-8-14(10-25)29-20(15)17/h4,7-8,11,13-16,23-24,33H,2-3,5-6,9-10,12H2,1H3;8,10,12-13,16,21-22,34H,5-7,9,11H2,1-4H3;4,7-10,20,27,30H,3,5-6,11-12H2,1-2H3;3-6,11-12,14,22-23,27,30H,2,7-10,13H2,1H3;4,6-7,10-11,17-18,28,32H,3,5,8-9H2,1-2H3;4,6-7,9-10,19-20,25,30H,2-3,5,8,11H2,1H3;1-2,7-8,10,19,24,27H,3-6,9,12H2;2,4-5,7-8,18,23,28H,1,3,6,9-10H2;1,3,5,7-8,13,18,25-26H,2,4,6,9-10H2.
What are the key properties of 1-[4-[5-chloro-2-[4-[(2,2-difluoropropylamino)methyl]-1,3-oxazol-5-yl]-2,3-dihydro-1-benzofuran-7-yl]thieno[3,2-d]pyrimidin-6-yl]propan-1-ol;1-[4-[5-chloro-2-[5-(dimethylamino)-2-methyl-4,5,6,7-tetrahydroindazol-3-yl]-2,3-dihydro-1-benzofuran-7-yl]thieno[3,2-d]pyrimidin-6-yl]propan-1-ol;[5-chloro-7-[2-(hydroxymethyl)thieno[3,2-b]pyridin-7-yl]-2,3-dihydro-1-benzofuran-2-yl]-(3-hydroxypyrrolidin-1-yl)methanone;[5-chloro-7-[7-(1-hydroxypropyl)quinolin-4-yl]-2,3-dihydro-1-benzofuran-2-yl]-piperazin-1-ylmethanone;[5-chloro-7-[2-(1-hydroxypropyl)thieno[3,2-b]pyridin-7-yl]-2,3-dihydro-1-benzofuran-2-yl]-[4-(3H-pyrrol-4-yl)piperidin-1-yl]methanone;1-[7-[5-chloro-2-methyl-2-(4,5,6,7-tetrahydro-[1,2]oxazolo[4,3-c]pyridin-3-yl)-3H-1-benzofuran-7-yl]thieno[3,2-b]pyridin-2-yl]propan-1-ol;[7-[5-chloro-2-(4,5,6,7-tetrahydro-[1,2]oxazolo[4,3-c]pyridin-3-yl)-2,3-dihydro-1-benzofuran-7-yl]pyrazolo[1,5-a]pyrimidin-2-yl]methanol;1-[7-[5-chloro-2-(4,5,6,7-tetrahydro-[1,2]oxazolo[4,3-c]pyridin-3-yl)-2,3-dihydro-1-benzofuran-7-yl]pyrazolo[1,5-a]pyrimidin-2-yl]propan-1-ol;7-[2-(hydroxymethyl)thieno[3,2-b]pyridin-7-yl]-2-(piperazine-1-carbonyl)-2,3-dihydro-1-benzofuran-5-carbonitrile?
1-[4-[5-chloro-2-[4-[(2,2-difluoropropylamino)methyl]-1,3-oxazol-5-yl]-2,3-dihydro-1-benzofuran-7-yl]thieno[3,2-d]pyrimidin-6-yl]propan-1-ol;1-[4-[5-chloro-2-[5-(dimethylamino)-2-methyl-4,5,6,7-tetrahydroindazol-3-yl]-2,3-dihydro-1-benzofuran-7-yl]thieno[3,2-d]pyrimidin-6-yl]propan-1-ol;[5-chloro-7-[2-(hydroxymethyl)thieno[3,2-b]pyridin-7-yl]-2,3-dihydro-1-benzofuran-2-yl]-(3-hydroxypyrrolidin-1-yl)methanone;[5-chloro-7-[7-(1-hydroxypropyl)quinolin-4-yl]-2,3-dihydro-1-benzofuran-2-yl]-piperazin-1-ylmethanone;[5-chloro-7-[2-(1-hydroxypropyl)thieno[3,2-b]pyridin-7-yl]-2,3-dihydro-1-benzofuran-2-yl]-[4-(3H-pyrrol-4-yl)piperidin-1-yl]methanone;1-[7-[5-chloro-2-methyl-2-(4,5,6,7-tetrahydro-[1,2]oxazolo[4,3-c]pyridin-3-yl)-3H-1-benzofuran-7-yl]thieno[3,2-b]pyridin-2-yl]propan-1-ol;[7-[5-chloro-2-(4,5,6,7-tetrahydro-[1,2]oxazolo[4,3-c]pyridin-3-yl)-2,3-dihydro-1-benzofuran-7-yl]pyrazolo[1,5-a]pyrimidin-2-yl]methanol;1-[7-[5-chloro-2-(4,5,6,7-tetrahydro-[1,2]oxazolo[4,3-c]pyridin-3-yl)-2,3-dihydro-1-benzofuran-7-yl]pyrazolo[1,5-a]pyrimidin-2-yl]propan-1-ol;7-[2-(hydroxymethyl)thieno[3,2-b]pyridin-7-yl]-2-(piperazine-1-carbonyl)-2,3-dihydro-1-benzofuran-5-carbonitrile has a molecular weight of 4228.29 g/mol, XLogP of 38.11, 39 rotatable bonds, 16 hydrogen bond donors, and 63 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-chloro-2-[4-[(2,2-difluoropropylamino)methyl]-1,3-oxazol-5-yl]-2,3-dihydro-1-benzofuran-7-yl]thieno[3,2-d]pyrimidin-6-yl]propan-1-ol;1-[4-[5-chloro-2-[5-(dimethylamino)-2-methyl-4,5,6,7-tetrahydroindazol-3-yl]-2,3-dihydro-1-benzofuran-7-yl]thieno[3,2-d]pyrimidin-6-yl]propan-1-ol;[5-chloro-7-[2-(hydroxymethyl)thieno[3,2-b]pyridin-7-yl]-2,3-dihydro-1-benzofuran-2-yl]-(3-hydroxypyrrolidin-1-yl)methanone;[5-chloro-7-[7-(1-hydroxypropyl)quinolin-4-yl]-2,3-dihydro-1-benzofuran-2-yl]-piperazin-1-ylmethanone;[5-chloro-7-[2-(1-hydroxypropyl)thieno[3,2-b]pyridin-7-yl]-2,3-dihydro-1-benzofuran-2-yl]-[4-(3H-pyrrol-4-yl)piperidin-1-yl]methanone;1-[7-[5-chloro-2-methyl-2-(4,5,6,7-tetrahydro-[1,2]oxazolo[4,3-c]pyridin-3-yl)-3H-1-benzofuran-7-yl]thieno[3,2-b]pyridin-2-yl]propan-1-ol;[7-[5-chloro-2-(4,5,6,7-tetrahydro-[1,2]oxazolo[4,3-c]pyridin-3-yl)-2,3-dihydro-1-benzofuran-7-yl]pyrazolo[1,5-a]pyrimidin-2-yl]methanol;1-[7-[5-chloro-2-(4,5,6,7-tetrahydro-[1,2]oxazolo[4,3-c]pyridin-3-yl)-2,3-dihydro-1-benzofuran-7-yl]pyrazolo[1,5-a]pyrimidin-2-yl]propan-1-ol;7-[2-(hydroxymethyl)thieno[3,2-b]pyridin-7-yl]-2-(piperazine-1-carbonyl)-2,3-dihydro-1-benzofuran-5-carbonitrile is sourced from PubChem (CID 158108097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).