2-[3-[(1S)-1-ethoxy-2-hydroxyprop-2-enyl]-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-4-yl]phenol;(3S)-3-ethoxy-3-[4-(1H-indazol-6-yl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]prop-1-en-2-ol;(3S)-3-ethoxy-3-[4-(6-methoxy-3-pyridinyl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]prop-1-en-2-ol;(3S)-3-ethoxy-3-[2-methyl-4-(1-methylindazol-5-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]prop-1-en-2-ol;(3S)-3-ethoxy-3-[2-methyl-4-[6-(trifluoromethyl)-3-pyridinyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]prop-1-en-2-ol

C118H126F3N11O12S5 — CID 159606721

About 2-[3-[(1S)-1-ethoxy-2-hydroxyprop-2-enyl]-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-4-yl]phenol;(3S)-3-ethoxy-3-[4-(1H-indazol-6-yl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]prop-1-en-2-ol;(3S)-3-ethoxy-3-[4-(6-methoxy-3-pyridinyl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]prop-1-en-2-ol;(3S)-3-ethoxy-3-[2-methyl-4-(1-methylindazol-5-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]prop-1-en-2-ol;(3S)-3-ethoxy-3-[2-methyl-4-[6-(trifluoromethyl)-3-pyridinyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]prop-1-en-2-ol

2-[3-[(1S)-1-ethoxy-2-hydroxyprop-2-enyl]-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-4-yl]phenol;(3S)-3-ethoxy-3-[4-(1H-indazol-6-yl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]prop-1-en-2-ol;(3S)-3-ethoxy-3-[4-(6-methoxy-3-pyridinyl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]prop-1-en-2-ol;(3S)-3-ethoxy-3-[2-methyl-4-(1-methylindazol-5-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]prop-1-en-2-ol;(3S)-3-ethoxy-3-[2-methyl-4-[6-(trifluoromethyl)-3-pyridinyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]prop-1-en-2-ol (PubChem CID 159606721) has the molecular formula C118H126F3N11O12S5 and a molecular weight of 2107.70 g/mol. Its IUPAC name is 2-[3-[(1S)-1-ethoxy-2-hydroxyprop-2-enyl]-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-4-yl]phenol;(3S)-3-ethoxy-3-[4-(1H-indazol-6-yl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]prop-1-en-2-ol;(3S)-3-ethoxy-3-[4-(6-methoxy-3-pyridinyl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]prop-1-en-2-ol;(3S)-3-ethoxy-3-[2-methyl-4-(1-methylindazol-5-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]prop-1-en-2-ol;(3S)-3-ethoxy-3-[2-methyl-4-[6-(trifluoromethyl)-3-pyridinyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]prop-1-en-2-ol.

Molecular Properties

• Compound Name: 2-[3-[(1S)-1-ethoxy-2-hydroxyprop-2-enyl]-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-4-yl]phenol;(3S)-3-ethoxy-3-[4-(1H-indazol-6-yl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]prop-1-en-2-ol;(3S)-3-ethoxy-3-[4-(6-methoxy-3-pyridinyl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]prop-1-en-2-ol;(3S)-3-ethoxy-3-[2-methyl-4-(1-methylindazol-5-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]prop-1-en-2-ol;(3S)-3-ethoxy-3-[2-methyl-4-[6-(trifluoromethyl)-3-pyridinyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]prop-1-en-2-ol
• PubChem CID: 159606721
• Molecular Formula: C118H126F3N11O12S5
• Molecular Weight: 2107.70 g/mol
• Exact Mass: 2105.81
• IUPAC Name: 2-[3-[(1S)-1-ethoxy-2-hydroxyprop-2-enyl]-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-4-yl]phenol;(3S)-3-ethoxy-3-[4-(1H-indazol-6-yl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]prop-1-en-2-ol;(3S)-3-ethoxy-3-[4-(6-methoxy-3-pyridinyl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]prop-1-en-2-ol;(3S)-3-ethoxy-3-[2-methyl-4-(1-methylindazol-5-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]prop-1-en-2-ol;(3S)-3-ethoxy-3-[2-methyl-4-[6-(trifluoromethyl)-3-pyridinyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]prop-1-en-2-ol
• SMILES: C=C(O)[C@@H](OCC)c1c(C)nc2sc3c(c2c1-c1ccc(C(F)(F)F)nc1)CCCC3.C=C(O)[C@@H](OCC)c1c(C)nc2sc3c(c2c1-c1ccc(OC)nc1)CCCC3.C=C(O)[C@@H](OCC)c1c(C)nc2sc3c(c2c1-c1ccc2c(cnn2C)c1)CCCC3.C=C(O)[C@@H](OCC)c1c(C)nc2sc3c(c2c1-c1ccc2cn[nH]c2c1)CCCC3.C=C(O)[C@@H](OCC)c1c(C)nc2sc3c(c2c1-c1ccccc1O)CCCC3
• InChI: InChI=1S/C25H27N3O2S.C24H25N3O2S.C23H23F3N2O2S.C23H26N2O3S.C23H25NO3S/c1-5-30-24(15(3)29)21-14(2)27-25-23(18-8-6-7-9-20(18)31-25)22(21)16-10-11-19-17(12-16)13-26-28(19)4;1-4-29-23(14(3)28)20-13(2)26-24-22(17-7-5-6-8-19(17)30-24)21(20)15-9-10-16-12-25-27-18(16)11-15;1-4-30-21(13(3)29)18-12(2)28-22-20(15-7-5-6-8-16(15)31-22)19(18)14-9-10-17(27-11-14)23(24,25)26;1-5-28-22(14(3)26)19-13(2)25-23-21(16-8-6-7-9-17(16)29-23)20(19)15-10-11-18(27-4)24-12-15;1-4-27-22(14(3)25)19-13(2)24-23-21(16-10-6-8-12-18(16)28-23)20(19)15-9-5-7-11-17(15)26/h10-13,24,29H,3,5-9H2,1-2,4H3;9-12,23,28H,3-8H2,1-2H3,(H,25,27);9-11,21,29H,3-8H2,1-2H3;10-12,22,26H,3,5-9H2,1-2,4H3;5,7,9,11,22,25-26H,3-4,6,8,10,12H2,1-2H3/t24-;23-;21-;2*22-/m11111/s1
• InChIKey: MMEBXCJAYJIPLC-LUDYUYTCSA-N
• XLogP: 30.79
• TPSA: 313.49 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 27
• Rotatable Bonds: 26
• Heavy Atoms: 149
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2107.70
LogP ≤ 5	30.79
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(1S)-1-ethoxy-2-hydroxyprop-2-enyl]-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-4-yl]phenol;(3S)-3-ethoxy-3-[4-(1H-indazol-6-yl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]prop-1-en-2-ol;(3S)-3-ethoxy-3-[4-(6-methoxy-3-pyridinyl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]prop-1-en-2-ol;(3S)-3-ethoxy-3-[2-methyl-4-(1-methylindazol-5-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]prop-1-en-2-ol;(3S)-3-ethoxy-3-[2-methyl-4-[6-(trifluoromethyl)-3-pyridinyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]prop-1-en-2-ol?

The IUPAC name of 2-[3-[(1S)-1-ethoxy-2-hydroxyprop-2-enyl]-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-4-yl]phenol;(3S)-3-ethoxy-3-[4-(1H-indazol-6-yl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]prop-1-en-2-ol;(3S)-3-ethoxy-3-[4-(6-methoxy-3-pyridinyl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]prop-1-en-2-ol;(3S)-3-ethoxy-3-[2-methyl-4-(1-methylindazol-5-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]prop-1-en-2-ol;(3S)-3-ethoxy-3-[2-methyl-4-[6-(trifluoromethyl)-3-pyridinyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]prop-1-en-2-ol (CID 159606721) is 2-[3-[(1S)-1-ethoxy-2-hydroxyprop-2-enyl]-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-4-yl]phenol;(3S)-3-ethoxy-3-[4-(1H-indazol-6-yl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]prop-1-en-2-ol;(3S)-3-ethoxy-3-[4-(6-methoxy-3-pyridinyl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]prop-1-en-2-ol;(3S)-3-ethoxy-3-[2-methyl-4-(1-methylindazol-5-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]prop-1-en-2-ol;(3S)-3-ethoxy-3-[2-methyl-4-[6-(trifluoromethyl)-3-pyridinyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]prop-1-en-2-ol.

What is the SMILES notation for 2-[3-[(1S)-1-ethoxy-2-hydroxyprop-2-enyl]-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-4-yl]phenol;(3S)-3-ethoxy-3-[4-(1H-indazol-6-yl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]prop-1-en-2-ol;(3S)-3-ethoxy-3-[4-(6-methoxy-3-pyridinyl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]prop-1-en-2-ol;(3S)-3-ethoxy-3-[2-methyl-4-(1-methylindazol-5-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]prop-1-en-2-ol;(3S)-3-ethoxy-3-[2-methyl-4-[6-(trifluoromethyl)-3-pyridinyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]prop-1-en-2-ol?

The canonical SMILES for 2-[3-[(1S)-1-ethoxy-2-hydroxyprop-2-enyl]-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-4-yl]phenol;(3S)-3-ethoxy-3-[4-(1H-indazol-6-yl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]prop-1-en-2-ol;(3S)-3-ethoxy-3-[4-(6-methoxy-3-pyridinyl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]prop-1-en-2-ol;(3S)-3-ethoxy-3-[2-methyl-4-(1-methylindazol-5-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]prop-1-en-2-ol;(3S)-3-ethoxy-3-[2-methyl-4-[6-(trifluoromethyl)-3-pyridinyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]prop-1-en-2-ol is C=C(O)[C@@H](OCC)c1c(C)nc2sc3c(c2c1-c1ccc(C(F)(F)F)nc1)CCCC3.C=C(O)[C@@H](OCC)c1c(C)nc2sc3c(c2c1-c1ccc(OC)nc1)CCCC3.C=C(O)[C@@H](OCC)c1c(C)nc2sc3c(c2c1-c1ccc2c(cnn2C)c1)CCCC3.C=C(O)[C@@H](OCC)c1c(C)nc2sc3c(c2c1-c1ccc2cn[nH]c2c1)CCCC3.C=C(O)[C@@H](OCC)c1c(C)nc2sc3c(c2c1-c1ccccc1O)CCCC3.

What is the InChIKey of 2-[3-[(1S)-1-ethoxy-2-hydroxyprop-2-enyl]-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-4-yl]phenol;(3S)-3-ethoxy-3-[4-(1H-indazol-6-yl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]prop-1-en-2-ol;(3S)-3-ethoxy-3-[4-(6-methoxy-3-pyridinyl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]prop-1-en-2-ol;(3S)-3-ethoxy-3-[2-methyl-4-(1-methylindazol-5-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]prop-1-en-2-ol;(3S)-3-ethoxy-3-[2-methyl-4-[6-(trifluoromethyl)-3-pyridinyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]prop-1-en-2-ol?

The InChIKey is MMEBXCJAYJIPLC-LUDYUYTCSA-N. The full InChI is InChI=1S/C25H27N3O2S.C24H25N3O2S.C23H23F3N2O2S.C23H26N2O3S.C23H25NO3S/c1-5-30-24(15(3)29)21-14(2)27-25-23(18-8-6-7-9-20(18)31-25)22(21)16-10-11-19-17(12-16)13-26-28(19)4;1-4-29-23(14(3)28)20-13(2)26-24-22(17-7-5-6-8-19(17)30-24)21(20)15-9-10-16-12-25-27-18(16)11-15;1-4-30-21(13(3)29)18-12(2)28-22-20(15-7-5-6-8-16(15)31-22)19(18)14-9-10-17(27-11-14)23(24,25)26;1-5-28-22(14(3)26)19-13(2)25-23-21(16-8-6-7-9-17(16)29-23)20(19)15-10-11-18(27-4)24-12-15;1-4-27-22(14(3)25)19-13(2)24-23-21(16-10-6-8-12-18(16)28-23)20(19)15-9-5-7-11-17(15)26/h10-13,24,29H,3,5-9H2,1-2,4H3;9-12,23,28H,3-8H2,1-2H3,(H,25,27);9-11,21,29H,3-8H2,1-2H3;10-12,22,26H,3,5-9H2,1-2,4H3;5,7,9,11,22,25-26H,3-4,6,8,10,12H2,1-2H3/t24-;23-;21-;2*22-/m11111/s1.

What are the key properties of 2-[3-[(1S)-1-ethoxy-2-hydroxyprop-2-enyl]-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-4-yl]phenol;(3S)-3-ethoxy-3-[4-(1H-indazol-6-yl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]prop-1-en-2-ol;(3S)-3-ethoxy-3-[4-(6-methoxy-3-pyridinyl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]prop-1-en-2-ol;(3S)-3-ethoxy-3-[2-methyl-4-(1-methylindazol-5-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]prop-1-en-2-ol;(3S)-3-ethoxy-3-[2-methyl-4-[6-(trifluoromethyl)-3-pyridinyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]prop-1-en-2-ol?

2-[3-[(1S)-1-ethoxy-2-hydroxyprop-2-enyl]-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-4-yl]phenol;(3S)-3-ethoxy-3-[4-(1H-indazol-6-yl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]prop-1-en-2-ol;(3S)-3-ethoxy-3-[4-(6-methoxy-3-pyridinyl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]prop-1-en-2-ol;(3S)-3-ethoxy-3-[2-methyl-4-(1-methylindazol-5-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]prop-1-en-2-ol;(3S)-3-ethoxy-3-[2-methyl-4-[6-(trifluoromethyl)-3-pyridinyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]prop-1-en-2-ol has a molecular weight of 2107.70 g/mol, XLogP of 30.79, 26 rotatable bonds, 7 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(1S)-1-ethoxy-2-hydroxyprop-2-enyl]-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-4-yl]phenol;(3S)-3-ethoxy-3-[4-(1H-indazol-6-yl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]prop-1-en-2-ol;(3S)-3-ethoxy-3-[4-(6-methoxy-3-pyridinyl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]prop-1-en-2-ol;(3S)-3-ethoxy-3-[2-methyl-4-(1-methylindazol-5-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]prop-1-en-2-ol;(3S)-3-ethoxy-3-[2-methyl-4-[6-(trifluoromethyl)-3-pyridinyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]prop-1-en-2-ol is sourced from PubChem (CID 159606721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).