(1S)-1-[4-[1-(difluoromethyl)pyrazol-4-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-(1-ethylpyrazol-4-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-[2-(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;(1S)-1-[4-(2-methoxypyrimidin-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;(1S)-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;(1S)-1-[2-methyl-4-(4-methyl-3-pyridinyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one

C147H178F2N14O14S6 — CID 160587432

IUPAC(1S)-1-[4-[1-(difluoromethyl)pyrazol-4-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-(1-ethylpyrazol-4-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-[2-(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;(1S)-1-[4-(2-methoxypyrimidin-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;(1S)-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;(1S)-1-[2-methyl-4-(4-methyl-3-pyridinyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one
SMILESCC(=O)[C@@H](OC(C)(C)C)c1c(C)nc2sc3c(c2c1-c1ccccc1CO)CCCC3.CC(=O)[C@@H](OC(C)(C)C)c1c(C)nc2sc3c(c2c1-c1ccnc(C)c1)CCCC3.CC(=O)[C@@H](OC(C)(C)C)c1c(C)nc2sc3c(c2c1-c1cnccc1C)CCCC3.CC(=O)[C@@H](OC(C)(C)C)c1c(C)nc2sc3c(c2c1-c1cnn(C(F)F)c1)CCCC3.CCn1cc(-c2c([C@H](OC(C)(C)C)C(C)=O)c(C)nc3sc4c(c23)CCCC4)cn1.COc1ncc(-c2c([C@H](OC(C)(C)C)C(C)=O)c(C)nc3sc4c(c23)CCCC4)cn1
InChIInChI=1S/C26H31NO3S.2C25H30N2O2S.C24H29N3O3S.C24H31N3O2S.C23H27F2N3O2S/c1-15-21(24(16(2)29)30-26(3,4)5)22(18-11-7-6-10-17(18)14-28)23-19-12-8-9-13-20(19)31-25(23)27-15;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;1-14-11-12-26-13-18(14)21-20(23(16(3)28)29-25(4,5)6)15(2)27-24-22(21)17-9-7-8-10-19(17)30-24;1-13-18(21(14(2)28)30-24(3,4)5)19(15-11-25-23(29-6)26-12-15)20-16-9-7-8-10-17(16)31-22(20)27-13;1-7-27-13-16(12-25-27)20-19(22(15(3)28)29-24(4,5)6)14(2)26-23-21(20)17-10-8-9-11-18(17)30-23;1-12-17(20(13(2)29)30-23(3,4)5)18(14-10-26-28(11-14)22(24)25)19-15-8-6-7-9-16(15)31-21(19)27-12/h6-7,10-11,24,28H,8-9,12-14H2,1-5H3;2*11-13,23H,7-10H2,1-6H3;11-12,21H,7-10H2,1-6H3;12-13,22H,7-11H2,1-6H3;10-11,20,22H,6-9H2,1-5H3/t24-;2*23-;21-;22-;20-/m111111/s1
InChIKeyRCOQPAZOLQKMHG-FKGBSBEOSA-N
MW2595.52 g/mol
LogP36.08
Rot. Bonds28

About (1S)-1-[4-[1-(difluoromethyl)pyrazol-4-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-(1-ethylpyrazol-4-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-[2-(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;(1S)-1-[4-(2-methoxypyrimidin-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;(1S)-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;(1S)-1-[2-methyl-4-(4-methyl-3-pyridinyl)-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-[1-(difluoromethyl)pyrazol-4-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-(1-ethylpyrazol-4-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-[2-(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;(1S)-1-[4-(2-methoxypyrimidin-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;(1S)-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;(1S)-1-[2-methyl-4-(4-methyl-3-pyridinyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one (PubChem CID 160587432) has the molecular formula C147H178F2N14O14S6 and a molecular weight of 2595.52 g/mol. Its IUPAC name is (1S)-1-[4-[1-(difluoromethyl)pyrazol-4-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-(1-ethylpyrazol-4-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-[2-(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;(1S)-1-[4-(2-methoxypyrimidin-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;(1S)-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;(1S)-1-[2-methyl-4-(4-methyl-3-pyridinyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one.

Molecular Properties

Compound Name(1S)-1-[4-[1-(difluoromethyl)pyrazol-4-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-(1-ethylpyrazol-4-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-[2-(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;(1S)-1-[4-(2-methoxypyrimidin-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;(1S)-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;(1S)-1-[2-methyl-4-(4-methyl-3-pyridinyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one
PubChem CID160587432
Molecular FormulaC147H178F2N14O14S6
Molecular Weight2595.52 g/mol
Exact Mass2593.19
IUPAC Name(1S)-1-[4-[1-(difluoromethyl)pyrazol-4-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-(1-ethylpyrazol-4-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-[2-(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;(1S)-1-[4-(2-methoxypyrimidin-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;(1S)-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;(1S)-1-[2-methyl-4-(4-methyl-3-pyridinyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one
SMILESCC(=O)[C@@H](OC(C)(C)C)c1c(C)nc2sc3c(c2c1-c1ccccc1CO)CCCC3.CC(=O)[C@@H](OC(C)(C)C)c1c(C)nc2sc3c(c2c1-c1ccnc(C)c1)CCCC3.CC(=O)[C@@H](OC(C)(C)C)c1c(C)nc2sc3c(c2c1-c1cnccc1C)CCCC3.CC(=O)[C@@H](OC(C)(C)C)c1c(C)nc2sc3c(c2c1-c1cnn(C(F)F)c1)CCCC3.CCn1cc(-c2c([C@H](OC(C)(C)C)C(C)=O)c(C)nc3sc4c(c23)CCCC4)cn1.COc1ncc(-c2c([C@H](OC(C)(C)C)C(C)=O)c(C)nc3sc4c(c23)CCCC4)cn1
InChIInChI=1S/C26H31NO3S.2C25H30N2O2S.C24H29N3O3S.C24H31N3O2S.C23H27F2N3O2S/c1-15-21(24(16(2)29)30-26(3,4)5)22(18-11-7-6-10-17(18)14-28)23-19-12-8-9-13-20(19)31-25(23)27-15;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;1-14-11-12-26-13-18(14)21-20(23(16(3)28)29-25(4,5)6)15(2)27-24-22(21)17-9-7-8-10-19(17)30-24;1-13-18(21(14(2)28)30-24(3,4)5)19(15-11-25-23(29-6)26-12-15)20-16-9-7-8-10-17(16)31-22(20)27-13;1-7-27-13-16(12-25-27)20-19(22(15(3)28)29-24(4,5)6)14(2)26-23-21(20)17-10-8-9-11-18(17)30-23;1-12-17(20(13(2)29)30-23(3,4)5)18(14-10-26-28(11-14)22(24)25)19-15-8-6-7-9-16(15)31-21(19)27-12/h6-7,10-11,24,28H,8-9,12-14H2,1-5H3;2*11-13,23H,7-10H2,1-6H3;11-12,21H,7-10H2,1-6H3;12-13,22H,7-11H2,1-6H3;10-11,20,22H,6-9H2,1-5H3/t24-;2*23-;21-;22-;20-/m111111/s1
InChIKeyRCOQPAZOLQKMHG-FKGBSBEOSA-N
XLogP36.08
TPSA351.80 Ų
H-Bond Donors1
H-Bond Acceptors34
Rotatable Bonds28
Heavy Atoms183
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002595.52
LogP ≤ 536.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1034

Analyze (1S)-1-[4-[1-(difluoromethyl)pyrazol-4-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-(1-ethylpyrazol-4-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-[2-(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;(1S)-1-[4-(2-methoxypyrimidin-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;(1S)-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;(1S)-1-[2-methyl-4-(4-methyl-3-pyridinyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-[4-[1-(difluoromethyl)pyrazol-4-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-(1-ethylpyrazol-4-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-[2-(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;(1S)-1-[4-(2-methoxypyrimidin-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;(1S)-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;(1S)-1-[2-methyl-4-(4-methyl-3-pyridinyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one?
The IUPAC name of (1S)-1-[4-[1-(difluoromethyl)pyrazol-4-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-(1-ethylpyrazol-4-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-[2-(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;(1S)-1-[4-(2-methoxypyrimidin-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;(1S)-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;(1S)-1-[2-methyl-4-(4-methyl-3-pyridinyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one (CID 160587432) is (1S)-1-[4-[1-(difluoromethyl)pyrazol-4-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-(1-ethylpyrazol-4-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-[2-(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;(1S)-1-[4-(2-methoxypyrimidin-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;(1S)-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;(1S)-1-[2-methyl-4-(4-methyl-3-pyridinyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one.
What is the SMILES notation for (1S)-1-[4-[1-(difluoromethyl)pyrazol-4-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-(1-ethylpyrazol-4-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-[2-(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;(1S)-1-[4-(2-methoxypyrimidin-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;(1S)-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;(1S)-1-[2-methyl-4-(4-methyl-3-pyridinyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one?
The canonical SMILES for (1S)-1-[4-[1-(difluoromethyl)pyrazol-4-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-(1-ethylpyrazol-4-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-[2-(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;(1S)-1-[4-(2-methoxypyrimidin-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;(1S)-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;(1S)-1-[2-methyl-4-(4-methyl-3-pyridinyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one is CC(=O)[C@@H](OC(C)(C)C)c1c(C)nc2sc3c(c2c1-c1ccccc1CO)CCCC3.CC(=O)[C@@H](OC(C)(C)C)c1c(C)nc2sc3c(c2c1-c1ccnc(C)c1)CCCC3.CC(=O)[C@@H](OC(C)(C)C)c1c(C)nc2sc3c(c2c1-c1cnccc1C)CCCC3.CC(=O)[C@@H](OC(C)(C)C)c1c(C)nc2sc3c(c2c1-c1cnn(C(F)F)c1)CCCC3.CCn1cc(-c2c([C@H](OC(C)(C)C)C(C)=O)c(C)nc3sc4c(c23)CCCC4)cn1.COc1ncc(-c2c([C@H](OC(C)(C)C)C(C)=O)c(C)nc3sc4c(c23)CCCC4)cn1.
What is the InChIKey of (1S)-1-[4-[1-(difluoromethyl)pyrazol-4-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-(1-ethylpyrazol-4-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-[2-(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;(1S)-1-[4-(2-methoxypyrimidin-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;(1S)-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;(1S)-1-[2-methyl-4-(4-methyl-3-pyridinyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one?
The InChIKey is RCOQPAZOLQKMHG-FKGBSBEOSA-N. The full InChI is InChI=1S/C26H31NO3S.2C25H30N2O2S.C24H29N3O3S.C24H31N3O2S.C23H27F2N3O2S/c1-15-21(24(16(2)29)30-26(3,4)5)22(18-11-7-6-10-17(18)14-28)23-19-12-8-9-13-20(19)31-25(23)27-15;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;1-14-11-12-26-13-18(14)21-20(23(16(3)28)29-25(4,5)6)15(2)27-24-22(21)17-9-7-8-10-19(17)30-24;1-13-18(21(14(2)28)30-24(3,4)5)19(15-11-25-23(29-6)26-12-15)20-16-9-7-8-10-17(16)31-22(20)27-13;1-7-27-13-16(12-25-27)20-19(22(15(3)28)29-24(4,5)6)14(2)26-23-21(20)17-10-8-9-11-18(17)30-23;1-12-17(20(13(2)29)30-23(3,4)5)18(14-10-26-28(11-14)22(24)25)19-15-8-6-7-9-16(15)31-21(19)27-12/h6-7,10-11,24,28H,8-9,12-14H2,1-5H3;2*11-13,23H,7-10H2,1-6H3;11-12,21H,7-10H2,1-6H3;12-13,22H,7-11H2,1-6H3;10-11,20,22H,6-9H2,1-5H3/t24-;2*23-;21-;22-;20-/m111111/s1.
What are the key properties of (1S)-1-[4-[1-(difluoromethyl)pyrazol-4-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-(1-ethylpyrazol-4-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-[2-(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;(1S)-1-[4-(2-methoxypyrimidin-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;(1S)-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;(1S)-1-[2-methyl-4-(4-methyl-3-pyridinyl)-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-[1-(difluoromethyl)pyrazol-4-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-(1-ethylpyrazol-4-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-[2-(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;(1S)-1-[4-(2-methoxypyrimidin-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;(1S)-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;(1S)-1-[2-methyl-4-(4-methyl-3-pyridinyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one has a molecular weight of 2595.52 g/mol, XLogP of 36.08, 28 rotatable bonds, 1 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[4-[1-(difluoromethyl)pyrazol-4-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-(1-ethylpyrazol-4-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-[2-(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;(1S)-1-[4-(2-methoxypyrimidin-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;(1S)-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;(1S)-1-[2-methyl-4-(4-methyl-3-pyridinyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one is sourced from PubChem (CID 160587432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).