(1S)-1-[4-[3-(3,5-dimethylpyrazol-1-yl)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-(4-ethyl-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;(1S)-1-[2-methyl-4-(2-methyl-1,3-benzothiazol-5-yl)-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-methyl-1H-isoindol-5-yl)-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-methylpropan-2-yl)oxy]-1-[2-methyl-4-(3-pyrazol-1-ylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]propan-2-one

C140H161N11O11S6 — CID 159016700

IUPAC(1S)-1-[4-[3-(3,5-dimethylpyrazol-1-yl)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-(4-ethyl-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;(1S)-1-[2-methyl-4-(2-methyl-1,3-benzothiazol-5-yl)-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-methyl-1H-isoindol-5-yl)-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-methylpropan-2-yl)oxy]-1-[2-methyl-4-(3-pyrazol-1-ylphenyl)-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-c1ccc2c(c1)C(C)=NC2)CCCC3.CC(=O)[C@@H](OC(C)(C)C)c1c(C)nc2sc3c(c2c1-c1ccc2sc(C)nc2c1)CCCC3.CC(=O)[C@@H](OC(C)(C)C)c1c(C)nc2sc3c(c2c1-c1cccc(-n2cccn2)c1)CCCC3.CC(=O)[C@@H](OC(C)(C)C)c1c(C)nc2sc3c(c2c1-c1cccc(-n2nc(C)cc2C)c1)CCCC3.CCc1ccc(-c2c([C@H](OC(C)(C)C)C(C)=O)c(C)nc3sc4c(c23)CCCC4)c(O)c1
InChIInChI=1S/C30H35N3O2S.C28H31N3O2S.C28H32N2O2S.C27H30N2O2S2.C27H33NO3S/c1-17-15-18(2)33(32-17)22-12-10-11-21(16-22)26-25(28(20(4)34)35-30(5,6)7)19(3)31-29-27(26)23-13-8-9-14-24(23)36-29;1-17-23(26(18(2)32)33-28(3,4)5)24(19-10-8-11-20(16-19)31-15-9-14-29-31)25-21-12-6-7-13-22(21)34-27(25)30-17;1-15-21-13-18(11-12-19(21)14-29-15)24-23(26(17(3)31)32-28(4,5)6)16(2)30-27-25(24)20-9-7-8-10-22(20)33-27;1-14-22(25(15(2)30)31-27(4,5)6)23(17-11-12-21-19(13-17)29-16(3)32-21)24-18-9-7-8-10-20(18)33-26(24)28-14;1-7-17-12-13-18(20(30)14-17)23-22(25(16(3)29)31-27(4,5)6)15(2)28-26-24(23)19-10-8-9-11-21(19)32-26/h10-12,15-16,28H,8-9,13-14H2,1-7H3;8-11,14-16,26H,6-7,12-13H2,1-5H3;11-13,26H,7-10,14H2,1-6H3;11-13,25H,7-10H2,1-6H3;12-14,25,30H,7-11H2,1-6H3/t28-;2*26-;2*25-/m11111/s1
InChIKeyJTEITYRVVBEKNC-CRTPVQJVSA-N
MW2366.30 g/mol
LogP35.48
Rot. Bonds23

About (1S)-1-[4-[3-(3,5-dimethylpyrazol-1-yl)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-(4-ethyl-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;(1S)-1-[2-methyl-4-(2-methyl-1,3-benzothiazol-5-yl)-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-methyl-1H-isoindol-5-yl)-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-methylpropan-2-yl)oxy]-1-[2-methyl-4-(3-pyrazol-1-ylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]propan-2-one

(1S)-1-[4-[3-(3,5-dimethylpyrazol-1-yl)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-(4-ethyl-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;(1S)-1-[2-methyl-4-(2-methyl-1,3-benzothiazol-5-yl)-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-methyl-1H-isoindol-5-yl)-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-methylpropan-2-yl)oxy]-1-[2-methyl-4-(3-pyrazol-1-ylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]propan-2-one (PubChem CID 159016700) has the molecular formula C140H161N11O11S6 and a molecular weight of 2366.30 g/mol. Its IUPAC name is (1S)-1-[4-[3-(3,5-dimethylpyrazol-1-yl)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-(4-ethyl-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;(1S)-1-[2-methyl-4-(2-methyl-1,3-benzothiazol-5-yl)-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-methyl-1H-isoindol-5-yl)-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-methylpropan-2-yl)oxy]-1-[2-methyl-4-(3-pyrazol-1-ylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]propan-2-one.

Molecular Properties

Compound Name(1S)-1-[4-[3-(3,5-dimethylpyrazol-1-yl)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-(4-ethyl-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;(1S)-1-[2-methyl-4-(2-methyl-1,3-benzothiazol-5-yl)-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-methyl-1H-isoindol-5-yl)-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-methylpropan-2-yl)oxy]-1-[2-methyl-4-(3-pyrazol-1-ylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]propan-2-one
PubChem CID159016700
Molecular FormulaC140H161N11O11S6
Molecular Weight2366.30 g/mol
Exact Mass2364.07
IUPAC Name(1S)-1-[4-[3-(3,5-dimethylpyrazol-1-yl)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-(4-ethyl-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;(1S)-1-[2-methyl-4-(2-methyl-1,3-benzothiazol-5-yl)-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-methyl-1H-isoindol-5-yl)-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-methylpropan-2-yl)oxy]-1-[2-methyl-4-(3-pyrazol-1-ylphenyl)-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-c1ccc2c(c1)C(C)=NC2)CCCC3.CC(=O)[C@@H](OC(C)(C)C)c1c(C)nc2sc3c(c2c1-c1ccc2sc(C)nc2c1)CCCC3.CC(=O)[C@@H](OC(C)(C)C)c1c(C)nc2sc3c(c2c1-c1cccc(-n2cccn2)c1)CCCC3.CC(=O)[C@@H](OC(C)(C)C)c1c(C)nc2sc3c(c2c1-c1cccc(-n2nc(C)cc2C)c1)CCCC3.CCc1ccc(-c2c([C@H](OC(C)(C)C)C(C)=O)c(C)nc3sc4c(c23)CCCC4)c(O)c1
InChIInChI=1S/C30H35N3O2S.C28H31N3O2S.C28H32N2O2S.C27H30N2O2S2.C27H33NO3S/c1-17-15-18(2)33(32-17)22-12-10-11-21(16-22)26-25(28(20(4)34)35-30(5,6)7)19(3)31-29-27(26)23-13-8-9-14-24(23)36-29;1-17-23(26(18(2)32)33-28(3,4)5)24(19-10-8-11-20(16-19)31-15-9-14-29-31)25-21-12-6-7-13-22(21)34-27(25)30-17;1-15-21-13-18(11-12-19(21)14-29-15)24-23(26(17(3)31)32-28(4,5)6)16(2)30-27-25(24)20-9-7-8-10-22(20)33-27;1-14-22(25(15(2)30)31-27(4,5)6)23(17-11-12-21-19(13-17)29-16(3)32-21)24-18-9-7-8-10-20(18)33-26(24)28-14;1-7-17-12-13-18(20(30)14-17)23-22(25(16(3)29)31-27(4,5)6)15(2)28-26-24(23)19-10-8-9-11-21(19)32-26/h10-12,15-16,28H,8-9,13-14H2,1-7H3;8-11,14-16,26H,6-7,12-13H2,1-5H3;11-13,26H,7-10,14H2,1-6H3;11-13,25H,7-10H2,1-6H3;12-14,25,30H,7-11H2,1-6H3/t28-;2*26-;2*25-/m11111/s1
InChIKeyJTEITYRVVBEKNC-CRTPVQJVSA-N
XLogP35.48
TPSA277.07 Ų
H-Bond Donors1
H-Bond Acceptors28
Rotatable Bonds23
Heavy Atoms168
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002366.30
LogP ≤ 535.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1028

Analyze (1S)-1-[4-[3-(3,5-dimethylpyrazol-1-yl)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-(4-ethyl-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;(1S)-1-[2-methyl-4-(2-methyl-1,3-benzothiazol-5-yl)-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-methyl-1H-isoindol-5-yl)-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-methylpropan-2-yl)oxy]-1-[2-methyl-4-(3-pyrazol-1-ylphenyl)-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-[3-(3,5-dimethylpyrazol-1-yl)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-(4-ethyl-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;(1S)-1-[2-methyl-4-(2-methyl-1,3-benzothiazol-5-yl)-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-methyl-1H-isoindol-5-yl)-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-methylpropan-2-yl)oxy]-1-[2-methyl-4-(3-pyrazol-1-ylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]propan-2-one?
The IUPAC name of (1S)-1-[4-[3-(3,5-dimethylpyrazol-1-yl)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-(4-ethyl-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;(1S)-1-[2-methyl-4-(2-methyl-1,3-benzothiazol-5-yl)-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-methyl-1H-isoindol-5-yl)-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-methylpropan-2-yl)oxy]-1-[2-methyl-4-(3-pyrazol-1-ylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]propan-2-one (CID 159016700) is (1S)-1-[4-[3-(3,5-dimethylpyrazol-1-yl)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-(4-ethyl-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;(1S)-1-[2-methyl-4-(2-methyl-1,3-benzothiazol-5-yl)-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-methyl-1H-isoindol-5-yl)-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-methylpropan-2-yl)oxy]-1-[2-methyl-4-(3-pyrazol-1-ylphenyl)-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-[3-(3,5-dimethylpyrazol-1-yl)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-(4-ethyl-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;(1S)-1-[2-methyl-4-(2-methyl-1,3-benzothiazol-5-yl)-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-methyl-1H-isoindol-5-yl)-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-methylpropan-2-yl)oxy]-1-[2-methyl-4-(3-pyrazol-1-ylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]propan-2-one?
The canonical SMILES for (1S)-1-[4-[3-(3,5-dimethylpyrazol-1-yl)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-(4-ethyl-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;(1S)-1-[2-methyl-4-(2-methyl-1,3-benzothiazol-5-yl)-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-methyl-1H-isoindol-5-yl)-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-methylpropan-2-yl)oxy]-1-[2-methyl-4-(3-pyrazol-1-ylphenyl)-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-c1ccc2c(c1)C(C)=NC2)CCCC3.CC(=O)[C@@H](OC(C)(C)C)c1c(C)nc2sc3c(c2c1-c1ccc2sc(C)nc2c1)CCCC3.CC(=O)[C@@H](OC(C)(C)C)c1c(C)nc2sc3c(c2c1-c1cccc(-n2cccn2)c1)CCCC3.CC(=O)[C@@H](OC(C)(C)C)c1c(C)nc2sc3c(c2c1-c1cccc(-n2nc(C)cc2C)c1)CCCC3.CCc1ccc(-c2c([C@H](OC(C)(C)C)C(C)=O)c(C)nc3sc4c(c23)CCCC4)c(O)c1.
What is the InChIKey of (1S)-1-[4-[3-(3,5-dimethylpyrazol-1-yl)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-(4-ethyl-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;(1S)-1-[2-methyl-4-(2-methyl-1,3-benzothiazol-5-yl)-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-methyl-1H-isoindol-5-yl)-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-methylpropan-2-yl)oxy]-1-[2-methyl-4-(3-pyrazol-1-ylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]propan-2-one?
The InChIKey is JTEITYRVVBEKNC-CRTPVQJVSA-N. The full InChI is InChI=1S/C30H35N3O2S.C28H31N3O2S.C28H32N2O2S.C27H30N2O2S2.C27H33NO3S/c1-17-15-18(2)33(32-17)22-12-10-11-21(16-22)26-25(28(20(4)34)35-30(5,6)7)19(3)31-29-27(26)23-13-8-9-14-24(23)36-29;1-17-23(26(18(2)32)33-28(3,4)5)24(19-10-8-11-20(16-19)31-15-9-14-29-31)25-21-12-6-7-13-22(21)34-27(25)30-17;1-15-21-13-18(11-12-19(21)14-29-15)24-23(26(17(3)31)32-28(4,5)6)16(2)30-27-25(24)20-9-7-8-10-22(20)33-27;1-14-22(25(15(2)30)31-27(4,5)6)23(17-11-12-21-19(13-17)29-16(3)32-21)24-18-9-7-8-10-20(18)33-26(24)28-14;1-7-17-12-13-18(20(30)14-17)23-22(25(16(3)29)31-27(4,5)6)15(2)28-26-24(23)19-10-8-9-11-21(19)32-26/h10-12,15-16,28H,8-9,13-14H2,1-7H3;8-11,14-16,26H,6-7,12-13H2,1-5H3;11-13,26H,7-10,14H2,1-6H3;11-13,25H,7-10H2,1-6H3;12-14,25,30H,7-11H2,1-6H3/t28-;2*26-;2*25-/m11111/s1.
What are the key properties of (1S)-1-[4-[3-(3,5-dimethylpyrazol-1-yl)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-(4-ethyl-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;(1S)-1-[2-methyl-4-(2-methyl-1,3-benzothiazol-5-yl)-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-methyl-1H-isoindol-5-yl)-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-methylpropan-2-yl)oxy]-1-[2-methyl-4-(3-pyrazol-1-ylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]propan-2-one?
(1S)-1-[4-[3-(3,5-dimethylpyrazol-1-yl)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-(4-ethyl-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;(1S)-1-[2-methyl-4-(2-methyl-1,3-benzothiazol-5-yl)-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-methyl-1H-isoindol-5-yl)-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-methylpropan-2-yl)oxy]-1-[2-methyl-4-(3-pyrazol-1-ylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]propan-2-one has a molecular weight of 2366.30 g/mol, XLogP of 35.48, 23 rotatable bonds, 1 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[4-[3-(3,5-dimethylpyrazol-1-yl)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-(4-ethyl-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;(1S)-1-[2-methyl-4-(2-methyl-1,3-benzothiazol-5-yl)-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-methyl-1H-isoindol-5-yl)-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-methylpropan-2-yl)oxy]-1-[2-methyl-4-(3-pyrazol-1-ylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]propan-2-one is sourced from PubChem (CID 159016700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).