(3S)-3-[4-(1,3-benzothiazol-5-yl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-3-ethoxyprop-1-en-2-ol;(3S)-3-[4-(1,3-benzothiazol-5-yl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-3-[(2-methylpropan-2-yl)oxy]prop-1-en-2-ol;(3S)-3-[4-[6-(dimethylamino)-3-pyridinyl]-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-3-[(2-methylpropan-2-yl)oxy]prop-1-en-2-ol;(3S)-3-ethoxy-3-[4-(1-ethylpyrazol-4-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-[2-methyl-4-(3-methylbenzimidazol-5-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]prop-1-en-2-ol

C123H139N13O10S7 — CID 160628992

About (3S)-3-[4-(1,3-benzothiazol-5-yl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-3-ethoxyprop-1-en-2-ol;(3S)-3-[4-(1,3-benzothiazol-5-yl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-3-[(2-methylpropan-2-yl)oxy]prop-1-en-2-ol;(3S)-3-[4-[6-(dimethylamino)-3-pyridinyl]-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-3-[(2-methylpropan-2-yl)oxy]prop-1-en-2-ol;(3S)-3-ethoxy-3-[4-(1-ethylpyrazol-4-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-[2-methyl-4-(3-methylbenzimidazol-5-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]prop-1-en-2-ol

(3S)-3-[4-(1,3-benzothiazol-5-yl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-3-ethoxyprop-1-en-2-ol;(3S)-3-[4-(1,3-benzothiazol-5-yl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-3-[(2-methylpropan-2-yl)oxy]prop-1-en-2-ol;(3S)-3-[4-[6-(dimethylamino)-3-pyridinyl]-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-3-[(2-methylpropan-2-yl)oxy]prop-1-en-2-ol;(3S)-3-ethoxy-3-[4-(1-ethylpyrazol-4-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-[2-methyl-4-(3-methylbenzimidazol-5-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]prop-1-en-2-ol (PubChem CID 160628992) has the molecular formula C123H139N13O10S7 and a molecular weight of 2184.01 g/mol. Its IUPAC name is (3S)-3-[4-(1,3-benzothiazol-5-yl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-3-ethoxyprop-1-en-2-ol;(3S)-3-[4-(1,3-benzothiazol-5-yl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-3-[(2-methylpropan-2-yl)oxy]prop-1-en-2-ol;(3S)-3-[4-[6-(dimethylamino)-3-pyridinyl]-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-3-[(2-methylpropan-2-yl)oxy]prop-1-en-2-ol;(3S)-3-ethoxy-3-[4-(1-ethylpyrazol-4-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-[2-methyl-4-(3-methylbenzimidazol-5-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]prop-1-en-2-ol.

Molecular Properties

• Compound Name: (3S)-3-[4-(1,3-benzothiazol-5-yl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-3-ethoxyprop-1-en-2-ol;(3S)-3-[4-(1,3-benzothiazol-5-yl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-3-[(2-methylpropan-2-yl)oxy]prop-1-en-2-ol;(3S)-3-[4-[6-(dimethylamino)-3-pyridinyl]-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-3-[(2-methylpropan-2-yl)oxy]prop-1-en-2-ol;(3S)-3-ethoxy-3-[4-(1-ethylpyrazol-4-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-[2-methyl-4-(3-methylbenzimidazol-5-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]prop-1-en-2-ol
• PubChem CID: 160628992
• Molecular Formula: C123H139N13O10S7
• Molecular Weight: 2184.01 g/mol
• Exact Mass: 2181.88
• IUPAC Name: (3S)-3-[4-(1,3-benzothiazol-5-yl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-3-ethoxyprop-1-en-2-ol;(3S)-3-[4-(1,3-benzothiazol-5-yl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-3-[(2-methylpropan-2-yl)oxy]prop-1-en-2-ol;(3S)-3-[4-[6-(dimethylamino)-3-pyridinyl]-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-3-[(2-methylpropan-2-yl)oxy]prop-1-en-2-ol;(3S)-3-ethoxy-3-[4-(1-ethylpyrazol-4-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-[2-methyl-4-(3-methylbenzimidazol-5-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]prop-1-en-2-ol
• SMILES: C=C(O)[C@@H](OC(C)(C)C)c1c(C)nc2sc3c(c2c1-c1ccc(N(C)C)nc1)CCCC3.C=C(O)[C@@H](OC(C)(C)C)c1c(C)nc2sc3c(c2c1-c1ccc2scnc2c1)CCCC3.C=C(O)[C@@H](OCC)c1c(C)nc2sc3c(c2c1-c1ccc2ncn(C)c2c1)CCCC3.C=C(O)[C@@H](OCC)c1c(C)nc2sc3c(c2c1-c1ccc2scnc2c1)CCCC3.C=C(O)[C@@H](OCC)c1c(C)nc2sc3c(c2c1-c1cnn(CC)c1)CCCC3
• InChI: InChI=1S/C26H33N3O2S.C26H28N2O2S2.C25H27N3O2S.C24H24N2O2S2.C22H27N3O2S/c1-15-21(24(16(2)30)31-26(3,4)5)22(17-12-13-20(27-14-17)29(6)7)23-18-10-8-9-11-19(18)32-25(23)28-15;1-14-21(24(15(2)29)30-26(3,4)5)22(16-10-11-20-18(12-16)27-13-31-20)23-17-8-6-7-9-19(17)32-25(23)28-14;1-5-30-24(15(3)29)21-14(2)27-25-23(17-8-6-7-9-20(17)31-25)22(21)16-10-11-18-19(12-16)28(4)13-26-18;1-4-28-23(14(3)27)20-13(2)26-24-22(16-7-5-6-8-18(16)30-24)21(20)15-9-10-19-17(11-15)25-12-29-19;1-5-25-12-15(11-23-25)19-18(21(14(4)26)27-6-2)13(3)24-22-20(19)16-9-7-8-10-17(16)28-22/h12-14,24,30H,2,8-11H2,1,3-7H3;10-13,24,29H,2,6-9H2,1,3-5H3;10-13,24,29H,3,5-9H2,1-2,4H3;9-12,23,27H,3-8H2,1-2H3;11-12,21,26H,4-10H2,1-3H3/t3*24-;23-;21-/m11111/s1
• InChIKey: RHRHVTZUFWEIPT-VBTUTVHZSA-N
• XLogP: 32.84
• TPSA: 289.30 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 30
• Rotatable Bonds: 25
• Heavy Atoms: 153
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2184.01
LogP ≤ 5	32.84
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[4-(1,3-benzothiazol-5-yl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-3-ethoxyprop-1-en-2-ol;(3S)-3-[4-(1,3-benzothiazol-5-yl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-3-[(2-methylpropan-2-yl)oxy]prop-1-en-2-ol;(3S)-3-[4-[6-(dimethylamino)-3-pyridinyl]-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-3-[(2-methylpropan-2-yl)oxy]prop-1-en-2-ol;(3S)-3-ethoxy-3-[4-(1-ethylpyrazol-4-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-[2-methyl-4-(3-methylbenzimidazol-5-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]prop-1-en-2-ol?

The IUPAC name of (3S)-3-[4-(1,3-benzothiazol-5-yl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-3-ethoxyprop-1-en-2-ol;(3S)-3-[4-(1,3-benzothiazol-5-yl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-3-[(2-methylpropan-2-yl)oxy]prop-1-en-2-ol;(3S)-3-[4-[6-(dimethylamino)-3-pyridinyl]-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-3-[(2-methylpropan-2-yl)oxy]prop-1-en-2-ol;(3S)-3-ethoxy-3-[4-(1-ethylpyrazol-4-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-[2-methyl-4-(3-methylbenzimidazol-5-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]prop-1-en-2-ol (CID 160628992) is (3S)-3-[4-(1,3-benzothiazol-5-yl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-3-ethoxyprop-1-en-2-ol;(3S)-3-[4-(1,3-benzothiazol-5-yl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-3-[(2-methylpropan-2-yl)oxy]prop-1-en-2-ol;(3S)-3-[4-[6-(dimethylamino)-3-pyridinyl]-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-3-[(2-methylpropan-2-yl)oxy]prop-1-en-2-ol;(3S)-3-ethoxy-3-[4-(1-ethylpyrazol-4-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-[2-methyl-4-(3-methylbenzimidazol-5-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]prop-1-en-2-ol.

What is the SMILES notation for (3S)-3-[4-(1,3-benzothiazol-5-yl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-3-ethoxyprop-1-en-2-ol;(3S)-3-[4-(1,3-benzothiazol-5-yl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-3-[(2-methylpropan-2-yl)oxy]prop-1-en-2-ol;(3S)-3-[4-[6-(dimethylamino)-3-pyridinyl]-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-3-[(2-methylpropan-2-yl)oxy]prop-1-en-2-ol;(3S)-3-ethoxy-3-[4-(1-ethylpyrazol-4-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-[2-methyl-4-(3-methylbenzimidazol-5-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]prop-1-en-2-ol?

The canonical SMILES for (3S)-3-[4-(1,3-benzothiazol-5-yl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-3-ethoxyprop-1-en-2-ol;(3S)-3-[4-(1,3-benzothiazol-5-yl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-3-[(2-methylpropan-2-yl)oxy]prop-1-en-2-ol;(3S)-3-[4-[6-(dimethylamino)-3-pyridinyl]-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-3-[(2-methylpropan-2-yl)oxy]prop-1-en-2-ol;(3S)-3-ethoxy-3-[4-(1-ethylpyrazol-4-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-[2-methyl-4-(3-methylbenzimidazol-5-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]prop-1-en-2-ol is C=C(O)[C@@H](OC(C)(C)C)c1c(C)nc2sc3c(c2c1-c1ccc(N(C)C)nc1)CCCC3.C=C(O)[C@@H](OC(C)(C)C)c1c(C)nc2sc3c(c2c1-c1ccc2scnc2c1)CCCC3.C=C(O)[C@@H](OCC)c1c(C)nc2sc3c(c2c1-c1ccc2ncn(C)c2c1)CCCC3.C=C(O)[C@@H](OCC)c1c(C)nc2sc3c(c2c1-c1ccc2scnc2c1)CCCC3.C=C(O)[C@@H](OCC)c1c(C)nc2sc3c(c2c1-c1cnn(CC)c1)CCCC3.

What is the InChIKey of (3S)-3-[4-(1,3-benzothiazol-5-yl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-3-ethoxyprop-1-en-2-ol;(3S)-3-[4-(1,3-benzothiazol-5-yl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-3-[(2-methylpropan-2-yl)oxy]prop-1-en-2-ol;(3S)-3-[4-[6-(dimethylamino)-3-pyridinyl]-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-3-[(2-methylpropan-2-yl)oxy]prop-1-en-2-ol;(3S)-3-ethoxy-3-[4-(1-ethylpyrazol-4-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-[2-methyl-4-(3-methylbenzimidazol-5-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]prop-1-en-2-ol?

The InChIKey is RHRHVTZUFWEIPT-VBTUTVHZSA-N. The full InChI is InChI=1S/C26H33N3O2S.C26H28N2O2S2.C25H27N3O2S.C24H24N2O2S2.C22H27N3O2S/c1-15-21(24(16(2)30)31-26(3,4)5)22(17-12-13-20(27-14-17)29(6)7)23-18-10-8-9-11-19(18)32-25(23)28-15;1-14-21(24(15(2)29)30-26(3,4)5)22(16-10-11-20-18(12-16)27-13-31-20)23-17-8-6-7-9-19(17)32-25(23)28-14;1-5-30-24(15(3)29)21-14(2)27-25-23(17-8-6-7-9-20(17)31-25)22(21)16-10-11-18-19(12-16)28(4)13-26-18;1-4-28-23(14(3)27)20-13(2)26-24-22(16-7-5-6-8-18(16)30-24)21(20)15-9-10-19-17(11-15)25-12-29-19;1-5-25-12-15(11-23-25)19-18(21(14(4)26)27-6-2)13(3)24-22-20(19)16-9-7-8-10-17(16)28-22/h12-14,24,30H,2,8-11H2,1,3-7H3;10-13,24,29H,2,6-9H2,1,3-5H3;10-13,24,29H,3,5-9H2,1-2,4H3;9-12,23,27H,3-8H2,1-2H3;11-12,21,26H,4-10H2,1-3H3/t3*24-;23-;21-/m11111/s1.

What are the key properties of (3S)-3-[4-(1,3-benzothiazol-5-yl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-3-ethoxyprop-1-en-2-ol;(3S)-3-[4-(1,3-benzothiazol-5-yl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-3-[(2-methylpropan-2-yl)oxy]prop-1-en-2-ol;(3S)-3-[4-[6-(dimethylamino)-3-pyridinyl]-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-3-[(2-methylpropan-2-yl)oxy]prop-1-en-2-ol;(3S)-3-ethoxy-3-[4-(1-ethylpyrazol-4-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-[2-methyl-4-(3-methylbenzimidazol-5-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]prop-1-en-2-ol?

(3S)-3-[4-(1,3-benzothiazol-5-yl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-3-ethoxyprop-1-en-2-ol;(3S)-3-[4-(1,3-benzothiazol-5-yl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-3-[(2-methylpropan-2-yl)oxy]prop-1-en-2-ol;(3S)-3-[4-[6-(dimethylamino)-3-pyridinyl]-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-3-[(2-methylpropan-2-yl)oxy]prop-1-en-2-ol;(3S)-3-ethoxy-3-[4-(1-ethylpyrazol-4-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-[2-methyl-4-(3-methylbenzimidazol-5-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]prop-1-en-2-ol has a molecular weight of 2184.01 g/mol, XLogP of 32.84, 25 rotatable bonds, 5 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[4-(1,3-benzothiazol-5-yl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-3-ethoxyprop-1-en-2-ol;(3S)-3-[4-(1,3-benzothiazol-5-yl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-3-[(2-methylpropan-2-yl)oxy]prop-1-en-2-ol;(3S)-3-[4-[6-(dimethylamino)-3-pyridinyl]-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-3-[(2-methylpropan-2-yl)oxy]prop-1-en-2-ol;(3S)-3-ethoxy-3-[4-(1-ethylpyrazol-4-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-[2-methyl-4-(3-methylbenzimidazol-5-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]prop-1-en-2-ol is sourced from PubChem (CID 160628992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).