1-[4-[2-(dimethylamino)pyrimidin-5-yl]-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;1-[4-[3-(hydroxymethyl)phenyl]-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;1-[4-(2-hydroxyphenyl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;1-[4-(6-methoxy-3-pyridinyl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;2-methyl-5-[2-methyl-3-[1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-4-yl]-3H-isoindol-1-one;1-[2-methyl-4-(2-methyl-4-pyridinyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;1-[(2-methylpropan-2-yl)oxy]-1-[2-methyl-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]propan-2-one

C180H213N15O18S7 — CID 160720827

IUPAC1-[4-[2-(dimethylamino)pyrimidin-5-yl]-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;1-[4-[3-(hydroxymethyl)phenyl]-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;1-[4-(2-hydroxyphenyl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;1-[4-(6-methoxy-3-pyridinyl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;2-methyl-5-[2-methyl-3-[1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-4-yl]-3H-isoindol-1-one;1-[2-methyl-4-(2-methyl-4-pyridinyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;1-[(2-methylpropan-2-yl)oxy]-1-[2-methyl-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]propan-2-one
SMILESCC(=O)C(OC(C)(C)C)c1c(C)nc2sc3c(c2c1-c1ccc2c(c1)CN(C)C2=O)CCCC3.CC(=O)C(OC(C)(C)C)c1c(C)nc2sc3c(c2c1-c1cccc(CO)c1)CCCC3.CC(=O)C(OC(C)(C)C)c1c(C)nc2sc3c(c2c1-c1ccccc1O)CCCC3.CC(=O)C(OC(C)(C)C)c1c(C)nc2sc3c(c2c1-c1ccnc(C)c1)CCCC3.CC(=O)C(OC(C)(C)C)c1c(C)nc2sc3c(c2c1-c1cnc(N(C)C)nc1)CCCC3.CC(=O)C(OC(C)(C)C)c1c(C)nc2sc3c(c2c1-c1cnc2[nH]ccc2c1)CCCC3.COc1ccc(-c2c(C(OC(C)(C)C)C(C)=O)c(C)nc3sc4c(c23)CCCC4)cn1
InChIInChI=1S/C28H32N2O3S.C26H29N3O2S.C26H31NO3S.C25H32N4O2S.C25H30N2O3S.C25H30N2O2S.C25H29NO3S/c1-15-22(25(16(2)31)33-28(3,4)5)23(17-11-12-19-18(13-17)14-30(6)27(19)32)24-20-9-7-8-10-21(20)34-26(24)29-15;1-14-20(23(15(2)30)31-26(3,4)5)21(17-12-16-10-11-27-24(16)28-13-17)22-18-8-6-7-9-19(18)32-25(22)29-14;1-15-21(24(16(2)29)30-26(3,4)5)22(18-10-8-9-17(13-18)14-28)23-19-11-6-7-12-20(19)31-25(23)27-15;1-14-19(22(15(2)30)31-25(3,4)5)20(16-12-26-24(27-13-16)29(6)7)21-17-10-8-9-11-18(17)32-23(21)28-14;1-14-20(23(15(2)28)30-25(3,4)5)21(16-11-12-19(29-6)26-13-16)22-17-9-7-8-10-18(17)31-24(22)27-14;1-14-13-17(11-12-26-14)21-20(23(16(3)28)29-25(4,5)6)15(2)27-24-22(21)18-9-7-8-10-19(18)30-24;1-14-20(23(15(2)27)29-25(3,4)5)21(16-10-6-8-12-18(16)28)22-17-11-7-9-13-19(17)30-24(22)26-14/h11-13,25H,7-10,14H2,1-6H3;10-13,23H,6-9H2,1-5H3,(H,27,28);8-10,13,24,28H,6-7,11-12,14H2,1-5H3;12-13,22H,8-11H2,1-7H3;11-13,23H,7-10H2,1-6H3;11-13,23H,7-10H2,1-6H3;6,8,10,12,23,28H,7,9,11,13H2,1-5H3
InChIKeyRTBRJRDQUYMYGY-UHFFFAOYSA-N
MW3099.24 g/mol
LogP42.79
Rot. Bonds31

About 1-[4-[2-(dimethylamino)pyrimidin-5-yl]-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;1-[4-[3-(hydroxymethyl)phenyl]-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;1-[4-(2-hydroxyphenyl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;1-[4-(6-methoxy-3-pyridinyl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;2-methyl-5-[2-methyl-3-[1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-4-yl]-3H-isoindol-1-one;1-[2-methyl-4-(2-methyl-4-pyridinyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;1-[(2-methylpropan-2-yl)oxy]-1-[2-methyl-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]propan-2-one

1-[4-[2-(dimethylamino)pyrimidin-5-yl]-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;1-[4-[3-(hydroxymethyl)phenyl]-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;1-[4-(2-hydroxyphenyl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;1-[4-(6-methoxy-3-pyridinyl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;2-methyl-5-[2-methyl-3-[1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-4-yl]-3H-isoindol-1-one;1-[2-methyl-4-(2-methyl-4-pyridinyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;1-[(2-methylpropan-2-yl)oxy]-1-[2-methyl-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]propan-2-one (PubChem CID 160720827) has the molecular formula C180H213N15O18S7 and a molecular weight of 3099.24 g/mol. Its IUPAC name is 1-[4-[2-(dimethylamino)pyrimidin-5-yl]-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;1-[4-[3-(hydroxymethyl)phenyl]-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;1-[4-(2-hydroxyphenyl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;1-[4-(6-methoxy-3-pyridinyl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;2-methyl-5-[2-methyl-3-[1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-4-yl]-3H-isoindol-1-one;1-[2-methyl-4-(2-methyl-4-pyridinyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;1-[(2-methylpropan-2-yl)oxy]-1-[2-methyl-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]propan-2-one.

Molecular Properties

Compound Name1-[4-[2-(dimethylamino)pyrimidin-5-yl]-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;1-[4-[3-(hydroxymethyl)phenyl]-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;1-[4-(2-hydroxyphenyl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;1-[4-(6-methoxy-3-pyridinyl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;2-methyl-5-[2-methyl-3-[1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-4-yl]-3H-isoindol-1-one;1-[2-methyl-4-(2-methyl-4-pyridinyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;1-[(2-methylpropan-2-yl)oxy]-1-[2-methyl-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]propan-2-one
PubChem CID160720827
Molecular FormulaC180H213N15O18S7
Molecular Weight3099.24 g/mol
Exact Mass3096.43
IUPAC Name1-[4-[2-(dimethylamino)pyrimidin-5-yl]-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;1-[4-[3-(hydroxymethyl)phenyl]-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;1-[4-(2-hydroxyphenyl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;1-[4-(6-methoxy-3-pyridinyl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;2-methyl-5-[2-methyl-3-[1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-4-yl]-3H-isoindol-1-one;1-[2-methyl-4-(2-methyl-4-pyridinyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;1-[(2-methylpropan-2-yl)oxy]-1-[2-methyl-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]propan-2-one
SMILESCC(=O)C(OC(C)(C)C)c1c(C)nc2sc3c(c2c1-c1ccc2c(c1)CN(C)C2=O)CCCC3.CC(=O)C(OC(C)(C)C)c1c(C)nc2sc3c(c2c1-c1cccc(CO)c1)CCCC3.CC(=O)C(OC(C)(C)C)c1c(C)nc2sc3c(c2c1-c1ccccc1O)CCCC3.CC(=O)C(OC(C)(C)C)c1c(C)nc2sc3c(c2c1-c1ccnc(C)c1)CCCC3.CC(=O)C(OC(C)(C)C)c1c(C)nc2sc3c(c2c1-c1cnc(N(C)C)nc1)CCCC3.CC(=O)C(OC(C)(C)C)c1c(C)nc2sc3c(c2c1-c1cnc2[nH]ccc2c1)CCCC3.COc1ccc(-c2c(C(OC(C)(C)C)C(C)=O)c(C)nc3sc4c(c23)CCCC4)cn1
InChIInChI=1S/C28H32N2O3S.C26H29N3O2S.C26H31NO3S.C25H32N4O2S.C25H30N2O3S.C25H30N2O2S.C25H29NO3S/c1-15-22(25(16(2)31)33-28(3,4)5)23(17-11-12-19-18(13-17)14-30(6)27(19)32)24-20-9-7-8-10-21(20)34-26(24)29-15;1-14-20(23(15(2)30)31-26(3,4)5)21(17-12-16-10-11-27-24(16)28-13-17)22-18-8-6-7-9-19(18)32-25(22)29-14;1-15-21(24(16(2)29)30-26(3,4)5)22(18-10-8-9-17(13-18)14-28)23-19-11-6-7-12-20(19)31-25(23)27-15;1-14-19(22(15(2)30)31-25(3,4)5)20(16-12-26-24(27-13-16)29(6)7)21-17-10-8-9-11-18(17)32-23(21)28-14;1-14-20(23(15(2)28)30-25(3,4)5)21(16-11-12-19(29-6)26-13-16)22-17-9-7-8-10-18(17)31-24(22)27-14;1-14-13-17(11-12-26-14)21-20(23(16(3)28)29-25(4,5)6)15(2)27-24-22(21)18-9-7-8-10-19(18)30-24;1-14-20(23(15(2)27)29-25(3,4)5)21(16-10-6-8-12-18(16)28)22-17-11-7-9-13-19(17)30-24(22)26-14/h11-13,25H,7-10,14H2,1-6H3;10-13,23H,6-9H2,1-5H3,(H,27,28);8-10,13,24,28H,6-7,11-12,14H2,1-5H3;12-13,22H,8-11H2,1-7H3;11-13,23H,7-10H2,1-6H3;11-13,23H,7-10H2,1-6H3;6,8,10,12,23,28H,7,9,11,13H2,1-5H3
InChIKeyRTBRJRDQUYMYGY-UHFFFAOYSA-N
XLogP42.79
TPSA427.81 Ų
H-Bond Donors3
H-Bond Acceptors38
Rotatable Bonds31
Heavy Atoms220
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003099.24
LogP ≤ 542.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1038

Analyze 1-[4-[2-(dimethylamino)pyrimidin-5-yl]-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;1-[4-[3-(hydroxymethyl)phenyl]-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;1-[4-(2-hydroxyphenyl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;1-[4-(6-methoxy-3-pyridinyl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;2-methyl-5-[2-methyl-3-[1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-4-yl]-3H-isoindol-1-one;1-[2-methyl-4-(2-methyl-4-pyridinyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;1-[(2-methylpropan-2-yl)oxy]-1-[2-methyl-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]propan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(dimethylamino)pyrimidin-5-yl]-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;1-[4-[3-(hydroxymethyl)phenyl]-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;1-[4-(2-hydroxyphenyl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;1-[4-(6-methoxy-3-pyridinyl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;2-methyl-5-[2-methyl-3-[1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-4-yl]-3H-isoindol-1-one;1-[2-methyl-4-(2-methyl-4-pyridinyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;1-[(2-methylpropan-2-yl)oxy]-1-[2-methyl-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]propan-2-one?
The IUPAC name of 1-[4-[2-(dimethylamino)pyrimidin-5-yl]-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;1-[4-[3-(hydroxymethyl)phenyl]-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;1-[4-(2-hydroxyphenyl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;1-[4-(6-methoxy-3-pyridinyl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;2-methyl-5-[2-methyl-3-[1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-4-yl]-3H-isoindol-1-one;1-[2-methyl-4-(2-methyl-4-pyridinyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;1-[(2-methylpropan-2-yl)oxy]-1-[2-methyl-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]propan-2-one (CID 160720827) is 1-[4-[2-(dimethylamino)pyrimidin-5-yl]-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;1-[4-[3-(hydroxymethyl)phenyl]-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;1-[4-(2-hydroxyphenyl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;1-[4-(6-methoxy-3-pyridinyl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;2-methyl-5-[2-methyl-3-[1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-4-yl]-3H-isoindol-1-one;1-[2-methyl-4-(2-methyl-4-pyridinyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;1-[(2-methylpropan-2-yl)oxy]-1-[2-methyl-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]propan-2-one.
What is the SMILES notation for 1-[4-[2-(dimethylamino)pyrimidin-5-yl]-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;1-[4-[3-(hydroxymethyl)phenyl]-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;1-[4-(2-hydroxyphenyl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;1-[4-(6-methoxy-3-pyridinyl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;2-methyl-5-[2-methyl-3-[1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-4-yl]-3H-isoindol-1-one;1-[2-methyl-4-(2-methyl-4-pyridinyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;1-[(2-methylpropan-2-yl)oxy]-1-[2-methyl-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]propan-2-one?
The canonical SMILES for 1-[4-[2-(dimethylamino)pyrimidin-5-yl]-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;1-[4-[3-(hydroxymethyl)phenyl]-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;1-[4-(2-hydroxyphenyl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;1-[4-(6-methoxy-3-pyridinyl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;2-methyl-5-[2-methyl-3-[1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-4-yl]-3H-isoindol-1-one;1-[2-methyl-4-(2-methyl-4-pyridinyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;1-[(2-methylpropan-2-yl)oxy]-1-[2-methyl-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]propan-2-one is CC(=O)C(OC(C)(C)C)c1c(C)nc2sc3c(c2c1-c1ccc2c(c1)CN(C)C2=O)CCCC3.CC(=O)C(OC(C)(C)C)c1c(C)nc2sc3c(c2c1-c1cccc(CO)c1)CCCC3.CC(=O)C(OC(C)(C)C)c1c(C)nc2sc3c(c2c1-c1ccccc1O)CCCC3.CC(=O)C(OC(C)(C)C)c1c(C)nc2sc3c(c2c1-c1ccnc(C)c1)CCCC3.CC(=O)C(OC(C)(C)C)c1c(C)nc2sc3c(c2c1-c1cnc(N(C)C)nc1)CCCC3.CC(=O)C(OC(C)(C)C)c1c(C)nc2sc3c(c2c1-c1cnc2[nH]ccc2c1)CCCC3.COc1ccc(-c2c(C(OC(C)(C)C)C(C)=O)c(C)nc3sc4c(c23)CCCC4)cn1.
What is the InChIKey of 1-[4-[2-(dimethylamino)pyrimidin-5-yl]-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;1-[4-[3-(hydroxymethyl)phenyl]-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;1-[4-(2-hydroxyphenyl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;1-[4-(6-methoxy-3-pyridinyl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;2-methyl-5-[2-methyl-3-[1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-4-yl]-3H-isoindol-1-one;1-[2-methyl-4-(2-methyl-4-pyridinyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;1-[(2-methylpropan-2-yl)oxy]-1-[2-methyl-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]propan-2-one?
The InChIKey is RTBRJRDQUYMYGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N2O3S.C26H29N3O2S.C26H31NO3S.C25H32N4O2S.C25H30N2O3S.C25H30N2O2S.C25H29NO3S/c1-15-22(25(16(2)31)33-28(3,4)5)23(17-11-12-19-18(13-17)14-30(6)27(19)32)24-20-9-7-8-10-21(20)34-26(24)29-15;1-14-20(23(15(2)30)31-26(3,4)5)21(17-12-16-10-11-27-24(16)28-13-17)22-18-8-6-7-9-19(18)32-25(22)29-14;1-15-21(24(16(2)29)30-26(3,4)5)22(18-10-8-9-17(13-18)14-28)23-19-11-6-7-12-20(19)31-25(23)27-15;1-14-19(22(15(2)30)31-25(3,4)5)20(16-12-26-24(27-13-16)29(6)7)21-17-10-8-9-11-18(17)32-23(21)28-14;1-14-20(23(15(2)28)30-25(3,4)5)21(16-11-12-19(29-6)26-13-16)22-17-9-7-8-10-18(17)31-24(22)27-14;1-14-13-17(11-12-26-14)21-20(23(16(3)28)29-25(4,5)6)15(2)27-24-22(21)18-9-7-8-10-19(18)30-24;1-14-20(23(15(2)27)29-25(3,4)5)21(16-10-6-8-12-18(16)28)22-17-11-7-9-13-19(17)30-24(22)26-14/h11-13,25H,7-10,14H2,1-6H3;10-13,23H,6-9H2,1-5H3,(H,27,28);8-10,13,24,28H,6-7,11-12,14H2,1-5H3;12-13,22H,8-11H2,1-7H3;11-13,23H,7-10H2,1-6H3;11-13,23H,7-10H2,1-6H3;6,8,10,12,23,28H,7,9,11,13H2,1-5H3.
What are the key properties of 1-[4-[2-(dimethylamino)pyrimidin-5-yl]-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;1-[4-[3-(hydroxymethyl)phenyl]-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;1-[4-(2-hydroxyphenyl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;1-[4-(6-methoxy-3-pyridinyl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;2-methyl-5-[2-methyl-3-[1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-4-yl]-3H-isoindol-1-one;1-[2-methyl-4-(2-methyl-4-pyridinyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;1-[(2-methylpropan-2-yl)oxy]-1-[2-methyl-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]propan-2-one?
1-[4-[2-(dimethylamino)pyrimidin-5-yl]-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;1-[4-[3-(hydroxymethyl)phenyl]-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;1-[4-(2-hydroxyphenyl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;1-[4-(6-methoxy-3-pyridinyl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;2-methyl-5-[2-methyl-3-[1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-4-yl]-3H-isoindol-1-one;1-[2-methyl-4-(2-methyl-4-pyridinyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;1-[(2-methylpropan-2-yl)oxy]-1-[2-methyl-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]propan-2-one has a molecular weight of 3099.24 g/mol, XLogP of 42.79, 31 rotatable bonds, 3 hydrogen bond donors, and 38 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(dimethylamino)pyrimidin-5-yl]-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;1-[4-[3-(hydroxymethyl)phenyl]-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;1-[4-(2-hydroxyphenyl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;1-[4-(6-methoxy-3-pyridinyl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;2-methyl-5-[2-methyl-3-[1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-4-yl]-3H-isoindol-1-one;1-[2-methyl-4-(2-methyl-4-pyridinyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;1-[(2-methylpropan-2-yl)oxy]-1-[2-methyl-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]propan-2-one is sourced from PubChem (CID 160720827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).