(1S)-1-[4-(1H-indazol-6-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;(1S)-1-[4-(3-isocyanophenyl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[2-methyl-4-[3-(1-methylimidazol-2-yl)phenyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[2-methyl-4-[4-(1-methylimidazol-2-yl)phenyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;4-[2-methyl-3-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-4-yl]benzonitrile;(1S)-1-[(2-methylpropan-2-yl)oxy]-1-[2-methyl-4-[6-(trifluoromethyl)-3-pyridinyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]propan-2-one

C161H178F3N15O12S6 — CID 159983467

IUPAC(1S)-1-[4-(1H-indazol-6-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;(1S)-1-[4-(3-isocyanophenyl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[2-methyl-4-[3-(1-methylimidazol-2-yl)phenyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[2-methyl-4-[4-(1-methylimidazol-2-yl)phenyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;4-[2-methyl-3-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-4-yl]benzonitrile;(1S)-1-[(2-methylpropan-2-yl)oxy]-1-[2-methyl-4-[6-(trifluoromethyl)-3-pyridinyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]propan-2-one
SMILESCC(=O)[C@@H](OC(C)(C)C)c1c(C)nc2sc3c(c2c1-c1ccc(-c2nccn2C)cc1)CCCC3.CC(=O)[C@@H](OC(C)(C)C)c1c(C)nc2sc3c(c2c1-c1ccc(C#N)cc1)CCCC3.CC(=O)[C@@H](OC(C)(C)C)c1c(C)nc2sc3c(c2c1-c1ccc(C(F)(F)F)nc1)CCCC3.CC(=O)[C@@H](OC(C)(C)C)c1c(C)nc2sc3c(c2c1-c1ccc2cn[nH]c2c1)CCCC3.CC(=O)[C@@H](OC(C)(C)C)c1c(C)nc2sc3c(c2c1-c1cccc(-c2nccn2C)c1)CCCC3.[C-]#[N+]c1cccc(-c2c([C@H](OC(C)(C)C)C(C)=O)c(C)nc3sc4c(c23)CCCC4)c1
InChIInChI=1S/2C29H33N3O2S.C26H29N3O2S.2C26H28N2O2S.C25H27F3N2O2S/c1-17-23(26(18(2)33)34-29(3,4)5)24(25-21-12-7-8-13-22(21)35-28(25)31-17)19-10-9-11-20(16-19)27-30-14-15-32(27)6;1-17-23(26(18(2)33)34-29(3,4)5)24(25-21-9-7-8-10-22(21)35-28(25)31-17)19-11-13-20(14-12-19)27-30-15-16-32(27)6;1-14-21(24(15(2)30)31-26(3,4)5)22(16-10-11-17-13-27-29-19(17)12-16)23-18-8-6-7-9-20(18)32-25(23)28-14;1-15-21(24(16(2)29)30-26(3,4)5)22(17-10-9-11-18(14-17)27-6)23-19-12-7-8-13-20(19)31-25(23)28-15;1-15-21(24(16(2)29)30-26(3,4)5)22(18-12-10-17(14-27)11-13-18)23-19-8-6-7-9-20(19)31-25(23)28-15;1-13-19(22(14(2)31)32-24(3,4)5)20(15-10-11-18(29-12-15)25(26,27)28)21-16-8-6-7-9-17(16)33-23(21)30-13/h9-11,14-16,26H,7-8,12-13H2,1-6H3;11-16,26H,7-10H2,1-6H3;10-13,24H,6-9H2,1-5H3,(H,27,29);9-11,14,24H,7-8,12-13H2,1-5H3;10-13,24H,6-9H2,1-5H3;10-12,22H,6-9H2,1-5H3/t2*26-;3*24-;22-/m111111/s1
InChIKeyOGAPPTQUTCPOIM-CRXZUYJGSA-N
MW2764.68 g/mol
LogP41.09
Rot. Bonds26

About (1S)-1-[4-(1H-indazol-6-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;(1S)-1-[4-(3-isocyanophenyl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[2-methyl-4-[3-(1-methylimidazol-2-yl)phenyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[2-methyl-4-[4-(1-methylimidazol-2-yl)phenyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;4-[2-methyl-3-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-4-yl]benzonitrile;(1S)-1-[(2-methylpropan-2-yl)oxy]-1-[2-methyl-4-[6-(trifluoromethyl)-3-pyridinyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]propan-2-one

(1S)-1-[4-(1H-indazol-6-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;(1S)-1-[4-(3-isocyanophenyl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[2-methyl-4-[3-(1-methylimidazol-2-yl)phenyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[2-methyl-4-[4-(1-methylimidazol-2-yl)phenyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;4-[2-methyl-3-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-4-yl]benzonitrile;(1S)-1-[(2-methylpropan-2-yl)oxy]-1-[2-methyl-4-[6-(trifluoromethyl)-3-pyridinyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]propan-2-one (PubChem CID 159983467) has the molecular formula C161H178F3N15O12S6 and a molecular weight of 2764.68 g/mol. Its IUPAC name is (1S)-1-[4-(1H-indazol-6-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;(1S)-1-[4-(3-isocyanophenyl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[2-methyl-4-[3-(1-methylimidazol-2-yl)phenyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[2-methyl-4-[4-(1-methylimidazol-2-yl)phenyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;4-[2-methyl-3-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-4-yl]benzonitrile;(1S)-1-[(2-methylpropan-2-yl)oxy]-1-[2-methyl-4-[6-(trifluoromethyl)-3-pyridinyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]propan-2-one.

Molecular Properties

Compound Name(1S)-1-[4-(1H-indazol-6-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;(1S)-1-[4-(3-isocyanophenyl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[2-methyl-4-[3-(1-methylimidazol-2-yl)phenyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[2-methyl-4-[4-(1-methylimidazol-2-yl)phenyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;4-[2-methyl-3-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-4-yl]benzonitrile;(1S)-1-[(2-methylpropan-2-yl)oxy]-1-[2-methyl-4-[6-(trifluoromethyl)-3-pyridinyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]propan-2-one
PubChem CID159983467
Molecular FormulaC161H178F3N15O12S6
Molecular Weight2764.68 g/mol
Exact Mass2762.21
IUPAC Name(1S)-1-[4-(1H-indazol-6-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;(1S)-1-[4-(3-isocyanophenyl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[2-methyl-4-[3-(1-methylimidazol-2-yl)phenyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[2-methyl-4-[4-(1-methylimidazol-2-yl)phenyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;4-[2-methyl-3-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-4-yl]benzonitrile;(1S)-1-[(2-methylpropan-2-yl)oxy]-1-[2-methyl-4-[6-(trifluoromethyl)-3-pyridinyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]propan-2-one
SMILESCC(=O)[C@@H](OC(C)(C)C)c1c(C)nc2sc3c(c2c1-c1ccc(-c2nccn2C)cc1)CCCC3.CC(=O)[C@@H](OC(C)(C)C)c1c(C)nc2sc3c(c2c1-c1ccc(C#N)cc1)CCCC3.CC(=O)[C@@H](OC(C)(C)C)c1c(C)nc2sc3c(c2c1-c1ccc(C(F)(F)F)nc1)CCCC3.CC(=O)[C@@H](OC(C)(C)C)c1c(C)nc2sc3c(c2c1-c1ccc2cn[nH]c2c1)CCCC3.CC(=O)[C@@H](OC(C)(C)C)c1c(C)nc2sc3c(c2c1-c1cccc(-c2nccn2C)c1)CCCC3.[C-]#[N+]c1cccc(-c2c([C@H](OC(C)(C)C)C(C)=O)c(C)nc3sc4c(c23)CCCC4)c1
InChIInChI=1S/2C29H33N3O2S.C26H29N3O2S.2C26H28N2O2S.C25H27F3N2O2S/c1-17-23(26(18(2)33)34-29(3,4)5)24(25-21-12-7-8-13-22(21)35-28(25)31-17)19-10-9-11-20(16-19)27-30-14-15-32(27)6;1-17-23(26(18(2)33)34-29(3,4)5)24(25-21-9-7-8-10-22(21)35-28(25)31-17)19-11-13-20(14-12-19)27-30-15-16-32(27)6;1-14-21(24(15(2)30)31-26(3,4)5)22(16-10-11-17-13-27-29-19(17)12-16)23-18-8-6-7-9-20(18)32-25(23)28-14;1-15-21(24(16(2)29)30-26(3,4)5)22(17-10-9-11-18(14-17)27-6)23-19-12-7-8-13-20(19)31-25(23)28-15;1-15-21(24(16(2)29)30-26(3,4)5)22(18-12-10-17(14-27)11-13-18)23-19-8-6-7-9-20(19)31-25(23)28-15;1-13-19(22(14(2)31)32-24(3,4)5)20(15-10-11-18(29-12-15)25(26,27)28)21-16-8-6-7-9-17(16)33-23(21)30-13/h9-11,14-16,26H,7-8,12-13H2,1-6H3;11-16,26H,7-10H2,1-6H3;10-13,24H,6-9H2,1-5H3,(H,27,29);9-11,14,24H,7-8,12-13H2,1-5H3;10-13,24H,6-9H2,1-5H3;10-12,22H,6-9H2,1-5H3/t2*26-;3*24-;22-/m111111/s1
InChIKeyOGAPPTQUTCPOIM-CRXZUYJGSA-N
XLogP41.09
TPSA340.50 Ų
H-Bond Donors1
H-Bond Acceptors31
Rotatable Bonds26
Heavy Atoms197
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002764.68
LogP ≤ 541.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1031

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze (1S)-1-[4-(1H-indazol-6-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;(1S)-1-[4-(3-isocyanophenyl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[2-methyl-4-[3-(1-methylimidazol-2-yl)phenyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[2-methyl-4-[4-(1-methylimidazol-2-yl)phenyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;4-[2-methyl-3-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-4-yl]benzonitrile;(1S)-1-[(2-methylpropan-2-yl)oxy]-1-[2-methyl-4-[6-(trifluoromethyl)-3-pyridinyl]-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 (1S)-1-[4-(1H-indazol-6-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;(1S)-1-[4-(3-isocyanophenyl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[2-methyl-4-[3-(1-methylimidazol-2-yl)phenyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[2-methyl-4-[4-(1-methylimidazol-2-yl)phenyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;4-[2-methyl-3-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-4-yl]benzonitrile;(1S)-1-[(2-methylpropan-2-yl)oxy]-1-[2-methyl-4-[6-(trifluoromethyl)-3-pyridinyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]propan-2-one?
The IUPAC name of (1S)-1-[4-(1H-indazol-6-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;(1S)-1-[4-(3-isocyanophenyl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[2-methyl-4-[3-(1-methylimidazol-2-yl)phenyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[2-methyl-4-[4-(1-methylimidazol-2-yl)phenyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;4-[2-methyl-3-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-4-yl]benzonitrile;(1S)-1-[(2-methylpropan-2-yl)oxy]-1-[2-methyl-4-[6-(trifluoromethyl)-3-pyridinyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]propan-2-one (CID 159983467) is (1S)-1-[4-(1H-indazol-6-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;(1S)-1-[4-(3-isocyanophenyl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[2-methyl-4-[3-(1-methylimidazol-2-yl)phenyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[2-methyl-4-[4-(1-methylimidazol-2-yl)phenyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;4-[2-methyl-3-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-4-yl]benzonitrile;(1S)-1-[(2-methylpropan-2-yl)oxy]-1-[2-methyl-4-[6-(trifluoromethyl)-3-pyridinyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]propan-2-one.
What is the SMILES notation for (1S)-1-[4-(1H-indazol-6-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;(1S)-1-[4-(3-isocyanophenyl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[2-methyl-4-[3-(1-methylimidazol-2-yl)phenyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[2-methyl-4-[4-(1-methylimidazol-2-yl)phenyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;4-[2-methyl-3-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-4-yl]benzonitrile;(1S)-1-[(2-methylpropan-2-yl)oxy]-1-[2-methyl-4-[6-(trifluoromethyl)-3-pyridinyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]propan-2-one?
The canonical SMILES for (1S)-1-[4-(1H-indazol-6-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;(1S)-1-[4-(3-isocyanophenyl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[2-methyl-4-[3-(1-methylimidazol-2-yl)phenyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[2-methyl-4-[4-(1-methylimidazol-2-yl)phenyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;4-[2-methyl-3-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-4-yl]benzonitrile;(1S)-1-[(2-methylpropan-2-yl)oxy]-1-[2-methyl-4-[6-(trifluoromethyl)-3-pyridinyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]propan-2-one is CC(=O)[C@@H](OC(C)(C)C)c1c(C)nc2sc3c(c2c1-c1ccc(-c2nccn2C)cc1)CCCC3.CC(=O)[C@@H](OC(C)(C)C)c1c(C)nc2sc3c(c2c1-c1ccc(C#N)cc1)CCCC3.CC(=O)[C@@H](OC(C)(C)C)c1c(C)nc2sc3c(c2c1-c1ccc(C(F)(F)F)nc1)CCCC3.CC(=O)[C@@H](OC(C)(C)C)c1c(C)nc2sc3c(c2c1-c1ccc2cn[nH]c2c1)CCCC3.CC(=O)[C@@H](OC(C)(C)C)c1c(C)nc2sc3c(c2c1-c1cccc(-c2nccn2C)c1)CCCC3.[C-]#[N+]c1cccc(-c2c([C@H](OC(C)(C)C)C(C)=O)c(C)nc3sc4c(c23)CCCC4)c1.
What is the InChIKey of (1S)-1-[4-(1H-indazol-6-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;(1S)-1-[4-(3-isocyanophenyl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[2-methyl-4-[3-(1-methylimidazol-2-yl)phenyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[2-methyl-4-[4-(1-methylimidazol-2-yl)phenyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;4-[2-methyl-3-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-4-yl]benzonitrile;(1S)-1-[(2-methylpropan-2-yl)oxy]-1-[2-methyl-4-[6-(trifluoromethyl)-3-pyridinyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]propan-2-one?
The InChIKey is OGAPPTQUTCPOIM-CRXZUYJGSA-N. The full InChI is InChI=1S/2C29H33N3O2S.C26H29N3O2S.2C26H28N2O2S.C25H27F3N2O2S/c1-17-23(26(18(2)33)34-29(3,4)5)24(25-21-12-7-8-13-22(21)35-28(25)31-17)19-10-9-11-20(16-19)27-30-14-15-32(27)6;1-17-23(26(18(2)33)34-29(3,4)5)24(25-21-9-7-8-10-22(21)35-28(25)31-17)19-11-13-20(14-12-19)27-30-15-16-32(27)6;1-14-21(24(15(2)30)31-26(3,4)5)22(16-10-11-17-13-27-29-19(17)12-16)23-18-8-6-7-9-20(18)32-25(23)28-14;1-15-21(24(16(2)29)30-26(3,4)5)22(17-10-9-11-18(14-17)27-6)23-19-12-7-8-13-20(19)31-25(23)28-15;1-15-21(24(16(2)29)30-26(3,4)5)22(18-12-10-17(14-27)11-13-18)23-19-8-6-7-9-20(19)31-25(23)28-15;1-13-19(22(14(2)31)32-24(3,4)5)20(15-10-11-18(29-12-15)25(26,27)28)21-16-8-6-7-9-17(16)33-23(21)30-13/h9-11,14-16,26H,7-8,12-13H2,1-6H3;11-16,26H,7-10H2,1-6H3;10-13,24H,6-9H2,1-5H3,(H,27,29);9-11,14,24H,7-8,12-13H2,1-5H3;10-13,24H,6-9H2,1-5H3;10-12,22H,6-9H2,1-5H3/t2*26-;3*24-;22-/m111111/s1.
What are the key properties of (1S)-1-[4-(1H-indazol-6-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;(1S)-1-[4-(3-isocyanophenyl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[2-methyl-4-[3-(1-methylimidazol-2-yl)phenyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[2-methyl-4-[4-(1-methylimidazol-2-yl)phenyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;4-[2-methyl-3-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-4-yl]benzonitrile;(1S)-1-[(2-methylpropan-2-yl)oxy]-1-[2-methyl-4-[6-(trifluoromethyl)-3-pyridinyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]propan-2-one?
(1S)-1-[4-(1H-indazol-6-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;(1S)-1-[4-(3-isocyanophenyl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[2-methyl-4-[3-(1-methylimidazol-2-yl)phenyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[2-methyl-4-[4-(1-methylimidazol-2-yl)phenyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;4-[2-methyl-3-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-4-yl]benzonitrile;(1S)-1-[(2-methylpropan-2-yl)oxy]-1-[2-methyl-4-[6-(trifluoromethyl)-3-pyridinyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]propan-2-one has a molecular weight of 2764.68 g/mol, XLogP of 41.09, 26 rotatable bonds, 1 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[4-(1H-indazol-6-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;(1S)-1-[4-(3-isocyanophenyl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[2-methyl-4-[3-(1-methylimidazol-2-yl)phenyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[2-methyl-4-[4-(1-methylimidazol-2-yl)phenyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;4-[2-methyl-3-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-4-yl]benzonitrile;(1S)-1-[(2-methylpropan-2-yl)oxy]-1-[2-methyl-4-[6-(trifluoromethyl)-3-pyridinyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]propan-2-one is sourced from PubChem (CID 159983467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).