2-(1-benzofuran-5-yl)-4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid;4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-2-(2-chloro-4-methoxyphenyl)thiophene-3-carboxylic acid;4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-2-[2-chloro-4-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid;4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-2-(2,4-difluorophenyl)thiophene-3-carboxylic acid;4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-2-(2,3-dihydro-1H-inden-5-yl)thiophene-3-carboxylic acid;2-(4-bromophenyl)-4-[(7-cyano-1,3-benzoxazole-2-carbonyl)amino]thiophene-3-carboxylic acid;4-[(7-cyano-1,3-benzoxazole-2-carbonyl)amino]-2-(2,3-difluoro-4-methylphenyl)thiophene-3-carboxylic acid;2-(2,3-difluoro-4-methylphenyl)-4-[(7-fluoro-1,3-benzoxazole-2-carbonyl)amino]thiophene-3-carboxylic acid

C168H98BrCl2F10N13O34S8 — CID 158820139

IUPAC2-(1-benzofuran-5-yl)-4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid;4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-2-(2-chloro-4-methoxyphenyl)thiophene-3-carboxylic acid;4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-2-[2-chloro-4-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid;4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-2-(2,4-difluorophenyl)thiophene-3-carboxylic acid;4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-2-(2,3-dihydro-1H-inden-5-yl)thiophene-3-carboxylic acid;2-(4-bromophenyl)-4-[(7-cyano-1,3-benzoxazole-2-carbonyl)amino]thiophene-3-carboxylic acid;4-[(7-cyano-1,3-benzoxazole-2-carbonyl)amino]-2-(2,3-difluoro-4-methylphenyl)thiophene-3-carboxylic acid;2-(2,3-difluoro-4-methylphenyl)-4-[(7-fluoro-1,3-benzoxazole-2-carbonyl)amino]thiophene-3-carboxylic acid
SMILESCOc1ccc(-c2scc(CC(=O)c3nc4ccccc4o3)c2C(=O)O)c(Cl)c1.Cc1ccc(-c2scc(NC(=O)c3nc4cccc(C#N)c4o3)c2C(=O)O)c(F)c1F.Cc1ccc(-c2scc(NC(=O)c3nc4cccc(F)c4o3)c2C(=O)O)c(F)c1F.N#Cc1cccc2nc(C(=O)Nc3csc(-c4ccc(Br)cc4)c3C(=O)O)oc12.O=C(Cc1csc(-c2ccc(C(F)(F)F)cc2Cl)c1C(=O)O)c1nc2ccccc2o1.O=C(Cc1csc(-c2ccc(F)cc2F)c1C(=O)O)c1nc2ccccc2o1.O=C(Cc1csc(-c2ccc3c(c2)CCC3)c1C(=O)O)c1nc2ccccc2o1.O=C(Cc1csc(-c2ccc3occc3c2)c1C(=O)O)c1nc2ccccc2o1
InChIInChI=1S/C23H17NO4S.C22H13NO5S.C21H11ClF3NO4S.C21H14ClNO5S.C21H11F2N3O4S.C20H10BrN3O4S.C20H11F3N2O4S.C20H11F2NO4S/c25-18(22-24-17-6-1-2-7-19(17)28-22)11-16-12-29-21(20(16)23(26)27)15-9-8-13-4-3-5-14(13)10-15;24-16(21-23-15-3-1-2-4-18(15)28-21)10-14-11-29-20(19(14)22(25)26)13-5-6-17-12(9-13)7-8-27-17;22-13-8-11(21(23,24)25)5-6-12(13)18-17(20(28)29)10(9-31-18)7-15(27)19-26-14-3-1-2-4-16(14)30-19;1-27-12-6-7-13(14(22)9-12)19-18(21(25)26)11(10-29-19)8-16(24)20-23-15-4-2-3-5-17(15)28-20;1-9-5-6-11(16(23)15(9)22)18-14(21(28)29)13(8-31-18)25-19(27)20-26-12-4-2-3-10(7-24)17(12)30-20;21-12-6-4-10(5-7-12)17-15(20(26)27)14(9-29-17)23-18(25)19-24-13-3-1-2-11(8-22)16(13)28-19;1-8-5-6-9(15(23)14(8)22)17-13(20(27)28)12(7-30-17)24-18(26)19-25-11-4-2-3-10(21)16(11)29-19;21-11-5-6-12(13(22)8-11)18-17(20(25)26)10(9-28-18)7-15(24)19-23-14-3-1-2-4-16(14)27-19/h1-2,6-10,12H,3-5,11H2,(H,26,27);1-9,11H,10H2,(H,25,26);1-6,8-9H,7H2,(H,28,29);2-7,9-10H,8H2,1H3,(H,25,26);2-6,8H,1H3,(H,25,27)(H,28,29);1-7,9H,(H,23,25)(H,26,27);2-7H,1H3,(H,24,26)(H,27,28);1-6,8-9H,7H2,(H,25,26)
InChIKeyIVTLERLMARHJAZ-UHFFFAOYSA-N
MW3440.01 g/mol
LogP42.59
Rot. Bonds38

About 2-(1-benzofuran-5-yl)-4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid;4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-2-(2-chloro-4-methoxyphenyl)thiophene-3-carboxylic acid;4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-2-[2-chloro-4-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid;4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-2-(2,4-difluorophenyl)thiophene-3-carboxylic acid;4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-2-(2,3-dihydro-1H-inden-5-yl)thiophene-3-carboxylic acid;2-(4-bromophenyl)-4-[(7-cyano-1,3-benzoxazole-2-carbonyl)amino]thiophene-3-carboxylic acid;4-[(7-cyano-1,3-benzoxazole-2-carbonyl)amino]-2-(2,3-difluoro-4-methylphenyl)thiophene-3-carboxylic acid;2-(2,3-difluoro-4-methylphenyl)-4-[(7-fluoro-1,3-benzoxazole-2-carbonyl)amino]thiophene-3-carboxylic acid

2-(1-benzofuran-5-yl)-4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid;4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-2-(2-chloro-4-methoxyphenyl)thiophene-3-carboxylic acid;4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-2-[2-chloro-4-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid;4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-2-(2,4-difluorophenyl)thiophene-3-carboxylic acid;4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-2-(2,3-dihydro-1H-inden-5-yl)thiophene-3-carboxylic acid;2-(4-bromophenyl)-4-[(7-cyano-1,3-benzoxazole-2-carbonyl)amino]thiophene-3-carboxylic acid;4-[(7-cyano-1,3-benzoxazole-2-carbonyl)amino]-2-(2,3-difluoro-4-methylphenyl)thiophene-3-carboxylic acid;2-(2,3-difluoro-4-methylphenyl)-4-[(7-fluoro-1,3-benzoxazole-2-carbonyl)amino]thiophene-3-carboxylic acid (PubChem CID 158820139) has the molecular formula C168H98BrCl2F10N13O34S8 and a molecular weight of 3440.01 g/mol. Its IUPAC name is 2-(1-benzofuran-5-yl)-4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid;4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-2-(2-chloro-4-methoxyphenyl)thiophene-3-carboxylic acid;4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-2-[2-chloro-4-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid;4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-2-(2,4-difluorophenyl)thiophene-3-carboxylic acid;4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-2-(2,3-dihydro-1H-inden-5-yl)thiophene-3-carboxylic acid;2-(4-bromophenyl)-4-[(7-cyano-1,3-benzoxazole-2-carbonyl)amino]thiophene-3-carboxylic acid;4-[(7-cyano-1,3-benzoxazole-2-carbonyl)amino]-2-(2,3-difluoro-4-methylphenyl)thiophene-3-carboxylic acid;2-(2,3-difluoro-4-methylphenyl)-4-[(7-fluoro-1,3-benzoxazole-2-carbonyl)amino]thiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-(1-benzofuran-5-yl)-4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid;4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-2-(2-chloro-4-methoxyphenyl)thiophene-3-carboxylic acid;4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-2-[2-chloro-4-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid;4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-2-(2,4-difluorophenyl)thiophene-3-carboxylic acid;4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-2-(2,3-dihydro-1H-inden-5-yl)thiophene-3-carboxylic acid;2-(4-bromophenyl)-4-[(7-cyano-1,3-benzoxazole-2-carbonyl)amino]thiophene-3-carboxylic acid;4-[(7-cyano-1,3-benzoxazole-2-carbonyl)amino]-2-(2,3-difluoro-4-methylphenyl)thiophene-3-carboxylic acid;2-(2,3-difluoro-4-methylphenyl)-4-[(7-fluoro-1,3-benzoxazole-2-carbonyl)amino]thiophene-3-carboxylic acid
PubChem CID158820139
Molecular FormulaC168H98BrCl2F10N13O34S8
Molecular Weight3440.01 g/mol
Exact Mass3435.25
IUPAC Name2-(1-benzofuran-5-yl)-4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid;4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-2-(2-chloro-4-methoxyphenyl)thiophene-3-carboxylic acid;4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-2-[2-chloro-4-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid;4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-2-(2,4-difluorophenyl)thiophene-3-carboxylic acid;4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-2-(2,3-dihydro-1H-inden-5-yl)thiophene-3-carboxylic acid;2-(4-bromophenyl)-4-[(7-cyano-1,3-benzoxazole-2-carbonyl)amino]thiophene-3-carboxylic acid;4-[(7-cyano-1,3-benzoxazole-2-carbonyl)amino]-2-(2,3-difluoro-4-methylphenyl)thiophene-3-carboxylic acid;2-(2,3-difluoro-4-methylphenyl)-4-[(7-fluoro-1,3-benzoxazole-2-carbonyl)amino]thiophene-3-carboxylic acid
SMILESCOc1ccc(-c2scc(CC(=O)c3nc4ccccc4o3)c2C(=O)O)c(Cl)c1.Cc1ccc(-c2scc(NC(=O)c3nc4cccc(C#N)c4o3)c2C(=O)O)c(F)c1F.Cc1ccc(-c2scc(NC(=O)c3nc4cccc(F)c4o3)c2C(=O)O)c(F)c1F.N#Cc1cccc2nc(C(=O)Nc3csc(-c4ccc(Br)cc4)c3C(=O)O)oc12.O=C(Cc1csc(-c2ccc(C(F)(F)F)cc2Cl)c1C(=O)O)c1nc2ccccc2o1.O=C(Cc1csc(-c2ccc(F)cc2F)c1C(=O)O)c1nc2ccccc2o1.O=C(Cc1csc(-c2ccc3c(c2)CCC3)c1C(=O)O)c1nc2ccccc2o1.O=C(Cc1csc(-c2ccc3occc3c2)c1C(=O)O)c1nc2ccccc2o1
InChIInChI=1S/C23H17NO4S.C22H13NO5S.C21H11ClF3NO4S.C21H14ClNO5S.C21H11F2N3O4S.C20H10BrN3O4S.C20H11F3N2O4S.C20H11F2NO4S/c25-18(22-24-17-6-1-2-7-19(17)28-22)11-16-12-29-21(20(16)23(26)27)15-9-8-13-4-3-5-14(13)10-15;24-16(21-23-15-3-1-2-4-18(15)28-21)10-14-11-29-20(19(14)22(25)26)13-5-6-17-12(9-13)7-8-27-17;22-13-8-11(21(23,24)25)5-6-12(13)18-17(20(28)29)10(9-31-18)7-15(27)19-26-14-3-1-2-4-16(14)30-19;1-27-12-6-7-13(14(22)9-12)19-18(21(25)26)11(10-29-19)8-16(24)20-23-15-4-2-3-5-17(15)28-20;1-9-5-6-11(16(23)15(9)22)18-14(21(28)29)13(8-31-18)25-19(27)20-26-12-4-2-3-10(7-24)17(12)30-20;21-12-6-4-10(5-7-12)17-15(20(26)27)14(9-29-17)23-18(25)19-24-13-3-1-2-11(8-22)16(13)28-19;1-8-5-6-9(15(23)14(8)22)17-13(20(27)28)12(7-30-17)24-18(26)19-25-11-4-2-3-10(21)16(11)29-19;21-11-5-6-12(13(22)8-11)18-17(20(25)26)10(9-28-18)7-15(24)19-23-14-3-1-2-4-16(14)27-19/h1-2,6-10,12H,3-5,11H2,(H,26,27);1-9,11H,10H2,(H,25,26);1-6,8-9H,7H2,(H,28,29);2-7,9-10H,8H2,1H3,(H,25,26);2-6,8H,1H3,(H,25,27)(H,28,29);1-7,9H,(H,23,25)(H,26,27);2-7H,1H3,(H,24,26)(H,27,28);1-6,8-9H,7H2,(H,25,26)
InChIKeyIVTLERLMARHJAZ-UHFFFAOYSA-N
XLogP42.59
TPSA749.24 Ų
H-Bond Donors11
H-Bond Acceptors44
Rotatable Bonds38
Heavy Atoms236
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003440.01
LogP ≤ 542.59
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1044

Analyze 2-(1-benzofuran-5-yl)-4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid;4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-2-(2-chloro-4-methoxyphenyl)thiophene-3-carboxylic acid;4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-2-[2-chloro-4-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid;4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-2-(2,4-difluorophenyl)thiophene-3-carboxylic acid;4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-2-(2,3-dihydro-1H-inden-5-yl)thiophene-3-carboxylic acid;2-(4-bromophenyl)-4-[(7-cyano-1,3-benzoxazole-2-carbonyl)amino]thiophene-3-carboxylic acid;4-[(7-cyano-1,3-benzoxazole-2-carbonyl)amino]-2-(2,3-difluoro-4-methylphenyl)thiophene-3-carboxylic acid;2-(2,3-difluoro-4-methylphenyl)-4-[(7-fluoro-1,3-benzoxazole-2-carbonyl)amino]thiophene-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(1-benzofuran-5-yl)-4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid;4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-2-(2-chloro-4-methoxyphenyl)thiophene-3-carboxylic acid;4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-2-[2-chloro-4-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid;4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-2-(2,4-difluorophenyl)thiophene-3-carboxylic acid;4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-2-(2,3-dihydro-1H-inden-5-yl)thiophene-3-carboxylic acid;2-(4-bromophenyl)-4-[(7-cyano-1,3-benzoxazole-2-carbonyl)amino]thiophene-3-carboxylic acid;4-[(7-cyano-1,3-benzoxazole-2-carbonyl)amino]-2-(2,3-difluoro-4-methylphenyl)thiophene-3-carboxylic acid;2-(2,3-difluoro-4-methylphenyl)-4-[(7-fluoro-1,3-benzoxazole-2-carbonyl)amino]thiophene-3-carboxylic acid?
The IUPAC name of 2-(1-benzofuran-5-yl)-4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid;4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-2-(2-chloro-4-methoxyphenyl)thiophene-3-carboxylic acid;4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-2-[2-chloro-4-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid;4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-2-(2,4-difluorophenyl)thiophene-3-carboxylic acid;4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-2-(2,3-dihydro-1H-inden-5-yl)thiophene-3-carboxylic acid;2-(4-bromophenyl)-4-[(7-cyano-1,3-benzoxazole-2-carbonyl)amino]thiophene-3-carboxylic acid;4-[(7-cyano-1,3-benzoxazole-2-carbonyl)amino]-2-(2,3-difluoro-4-methylphenyl)thiophene-3-carboxylic acid;2-(2,3-difluoro-4-methylphenyl)-4-[(7-fluoro-1,3-benzoxazole-2-carbonyl)amino]thiophene-3-carboxylic acid (CID 158820139) is 2-(1-benzofuran-5-yl)-4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid;4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-2-(2-chloro-4-methoxyphenyl)thiophene-3-carboxylic acid;4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-2-[2-chloro-4-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid;4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-2-(2,4-difluorophenyl)thiophene-3-carboxylic acid;4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-2-(2,3-dihydro-1H-inden-5-yl)thiophene-3-carboxylic acid;2-(4-bromophenyl)-4-[(7-cyano-1,3-benzoxazole-2-carbonyl)amino]thiophene-3-carboxylic acid;4-[(7-cyano-1,3-benzoxazole-2-carbonyl)amino]-2-(2,3-difluoro-4-methylphenyl)thiophene-3-carboxylic acid;2-(2,3-difluoro-4-methylphenyl)-4-[(7-fluoro-1,3-benzoxazole-2-carbonyl)amino]thiophene-3-carboxylic acid.
What is the SMILES notation for 2-(1-benzofuran-5-yl)-4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid;4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-2-(2-chloro-4-methoxyphenyl)thiophene-3-carboxylic acid;4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-2-[2-chloro-4-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid;4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-2-(2,4-difluorophenyl)thiophene-3-carboxylic acid;4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-2-(2,3-dihydro-1H-inden-5-yl)thiophene-3-carboxylic acid;2-(4-bromophenyl)-4-[(7-cyano-1,3-benzoxazole-2-carbonyl)amino]thiophene-3-carboxylic acid;4-[(7-cyano-1,3-benzoxazole-2-carbonyl)amino]-2-(2,3-difluoro-4-methylphenyl)thiophene-3-carboxylic acid;2-(2,3-difluoro-4-methylphenyl)-4-[(7-fluoro-1,3-benzoxazole-2-carbonyl)amino]thiophene-3-carboxylic acid?
The canonical SMILES for 2-(1-benzofuran-5-yl)-4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid;4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-2-(2-chloro-4-methoxyphenyl)thiophene-3-carboxylic acid;4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-2-[2-chloro-4-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid;4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-2-(2,4-difluorophenyl)thiophene-3-carboxylic acid;4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-2-(2,3-dihydro-1H-inden-5-yl)thiophene-3-carboxylic acid;2-(4-bromophenyl)-4-[(7-cyano-1,3-benzoxazole-2-carbonyl)amino]thiophene-3-carboxylic acid;4-[(7-cyano-1,3-benzoxazole-2-carbonyl)amino]-2-(2,3-difluoro-4-methylphenyl)thiophene-3-carboxylic acid;2-(2,3-difluoro-4-methylphenyl)-4-[(7-fluoro-1,3-benzoxazole-2-carbonyl)amino]thiophene-3-carboxylic acid is COc1ccc(-c2scc(CC(=O)c3nc4ccccc4o3)c2C(=O)O)c(Cl)c1.Cc1ccc(-c2scc(NC(=O)c3nc4cccc(C#N)c4o3)c2C(=O)O)c(F)c1F.Cc1ccc(-c2scc(NC(=O)c3nc4cccc(F)c4o3)c2C(=O)O)c(F)c1F.N#Cc1cccc2nc(C(=O)Nc3csc(-c4ccc(Br)cc4)c3C(=O)O)oc12.O=C(Cc1csc(-c2ccc(C(F)(F)F)cc2Cl)c1C(=O)O)c1nc2ccccc2o1.O=C(Cc1csc(-c2ccc(F)cc2F)c1C(=O)O)c1nc2ccccc2o1.O=C(Cc1csc(-c2ccc3c(c2)CCC3)c1C(=O)O)c1nc2ccccc2o1.O=C(Cc1csc(-c2ccc3occc3c2)c1C(=O)O)c1nc2ccccc2o1.
What is the InChIKey of 2-(1-benzofuran-5-yl)-4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid;4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-2-(2-chloro-4-methoxyphenyl)thiophene-3-carboxylic acid;4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-2-[2-chloro-4-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid;4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-2-(2,4-difluorophenyl)thiophene-3-carboxylic acid;4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-2-(2,3-dihydro-1H-inden-5-yl)thiophene-3-carboxylic acid;2-(4-bromophenyl)-4-[(7-cyano-1,3-benzoxazole-2-carbonyl)amino]thiophene-3-carboxylic acid;4-[(7-cyano-1,3-benzoxazole-2-carbonyl)amino]-2-(2,3-difluoro-4-methylphenyl)thiophene-3-carboxylic acid;2-(2,3-difluoro-4-methylphenyl)-4-[(7-fluoro-1,3-benzoxazole-2-carbonyl)amino]thiophene-3-carboxylic acid?
The InChIKey is IVTLERLMARHJAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17NO4S.C22H13NO5S.C21H11ClF3NO4S.C21H14ClNO5S.C21H11F2N3O4S.C20H10BrN3O4S.C20H11F3N2O4S.C20H11F2NO4S/c25-18(22-24-17-6-1-2-7-19(17)28-22)11-16-12-29-21(20(16)23(26)27)15-9-8-13-4-3-5-14(13)10-15;24-16(21-23-15-3-1-2-4-18(15)28-21)10-14-11-29-20(19(14)22(25)26)13-5-6-17-12(9-13)7-8-27-17;22-13-8-11(21(23,24)25)5-6-12(13)18-17(20(28)29)10(9-31-18)7-15(27)19-26-14-3-1-2-4-16(14)30-19;1-27-12-6-7-13(14(22)9-12)19-18(21(25)26)11(10-29-19)8-16(24)20-23-15-4-2-3-5-17(15)28-20;1-9-5-6-11(16(23)15(9)22)18-14(21(28)29)13(8-31-18)25-19(27)20-26-12-4-2-3-10(7-24)17(12)30-20;21-12-6-4-10(5-7-12)17-15(20(26)27)14(9-29-17)23-18(25)19-24-13-3-1-2-11(8-22)16(13)28-19;1-8-5-6-9(15(23)14(8)22)17-13(20(27)28)12(7-30-17)24-18(26)19-25-11-4-2-3-10(21)16(11)29-19;21-11-5-6-12(13(22)8-11)18-17(20(25)26)10(9-28-18)7-15(24)19-23-14-3-1-2-4-16(14)27-19/h1-2,6-10,12H,3-5,11H2,(H,26,27);1-9,11H,10H2,(H,25,26);1-6,8-9H,7H2,(H,28,29);2-7,9-10H,8H2,1H3,(H,25,26);2-6,8H,1H3,(H,25,27)(H,28,29);1-7,9H,(H,23,25)(H,26,27);2-7H,1H3,(H,24,26)(H,27,28);1-6,8-9H,7H2,(H,25,26).
What are the key properties of 2-(1-benzofuran-5-yl)-4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid;4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-2-(2-chloro-4-methoxyphenyl)thiophene-3-carboxylic acid;4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-2-[2-chloro-4-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid;4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-2-(2,4-difluorophenyl)thiophene-3-carboxylic acid;4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-2-(2,3-dihydro-1H-inden-5-yl)thiophene-3-carboxylic acid;2-(4-bromophenyl)-4-[(7-cyano-1,3-benzoxazole-2-carbonyl)amino]thiophene-3-carboxylic acid;4-[(7-cyano-1,3-benzoxazole-2-carbonyl)amino]-2-(2,3-difluoro-4-methylphenyl)thiophene-3-carboxylic acid;2-(2,3-difluoro-4-methylphenyl)-4-[(7-fluoro-1,3-benzoxazole-2-carbonyl)amino]thiophene-3-carboxylic acid?
2-(1-benzofuran-5-yl)-4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid;4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-2-(2-chloro-4-methoxyphenyl)thiophene-3-carboxylic acid;4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-2-[2-chloro-4-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid;4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-2-(2,4-difluorophenyl)thiophene-3-carboxylic acid;4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-2-(2,3-dihydro-1H-inden-5-yl)thiophene-3-carboxylic acid;2-(4-bromophenyl)-4-[(7-cyano-1,3-benzoxazole-2-carbonyl)amino]thiophene-3-carboxylic acid;4-[(7-cyano-1,3-benzoxazole-2-carbonyl)amino]-2-(2,3-difluoro-4-methylphenyl)thiophene-3-carboxylic acid;2-(2,3-difluoro-4-methylphenyl)-4-[(7-fluoro-1,3-benzoxazole-2-carbonyl)amino]thiophene-3-carboxylic acid has a molecular weight of 3440.01 g/mol, XLogP of 42.59, 38 rotatable bonds, 11 hydrogen bond donors, and 44 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzofuran-5-yl)-4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid;4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-2-(2-chloro-4-methoxyphenyl)thiophene-3-carboxylic acid;4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-2-[2-chloro-4-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid;4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-2-(2,4-difluorophenyl)thiophene-3-carboxylic acid;4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-2-(2,3-dihydro-1H-inden-5-yl)thiophene-3-carboxylic acid;2-(4-bromophenyl)-4-[(7-cyano-1,3-benzoxazole-2-carbonyl)amino]thiophene-3-carboxylic acid;4-[(7-cyano-1,3-benzoxazole-2-carbonyl)amino]-2-(2,3-difluoro-4-methylphenyl)thiophene-3-carboxylic acid;2-(2,3-difluoro-4-methylphenyl)-4-[(7-fluoro-1,3-benzoxazole-2-carbonyl)amino]thiophene-3-carboxylic acid is sourced from PubChem (CID 158820139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).