(7S)-3-chloro-2-[(4-hydroxy-2-oxo-1,3-thiazol-3-yl)methyl]-4-(4-methoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine-7-carboxamide

C23H20ClN3O4S2 — CID 90739758

About (7S)-3-chloro-2-[(4-hydroxy-2-oxo-1,3-thiazol-3-yl)methyl]-4-(4-methoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine-7-carboxamide

(7S)-3-chloro-2-[(4-hydroxy-2-oxo-1,3-thiazol-3-yl)methyl]-4-(4-methoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine-7-carboxamide (PubChem CID 90739758) has the molecular formula C23H20ClN3O4S2 and a molecular weight of 502.02 g/mol. Its IUPAC name is (7S)-3-chloro-2-[(4-hydroxy-2-oxo-1,3-thiazol-3-yl)methyl]-4-(4-methoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine-7-carboxamide.

Molecular Properties

• Compound Name: (7S)-3-chloro-2-[(4-hydroxy-2-oxo-1,3-thiazol-3-yl)methyl]-4-(4-methoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine-7-carboxamide
• PubChem CID: 90739758
• Molecular Formula: C23H20ClN3O4S2
• Molecular Weight: 502.02 g/mol
• Exact Mass: 501.06
• IUPAC Name: (7S)-3-chloro-2-[(4-hydroxy-2-oxo-1,3-thiazol-3-yl)methyl]-4-(4-methoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine-7-carboxamide
• SMILES: COc1ccc(-c2c(Cl)c(Cn3c(O)csc3=O)nc3sc4c(c23)CC[C@H](C(N)=O)C4)cc1
• InChI: InChI=1S/C23H20ClN3O4S2/c1-31-13-5-2-11(3-6-13)18-19-14-7-4-12(21(25)29)8-16(14)33-22(19)26-15(20(18)24)9-27-17(28)10-32-23(27)30/h2-3,5-6,10,12,28H,4,7-9H2,1H3,(H2,25,29)/t12-/m0/s1
• InChIKey: HXIKUPFBKMJLAJ-LBPRGKRZSA-N
• XLogP: 4.19
• TPSA: 107.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.02
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (7S)-3-chloro-2-[(4-hydroxy-2-oxo-1,3-thiazol-3-yl)methyl]-4-(4-methoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine-7-carboxamide?

The IUPAC name of (7S)-3-chloro-2-[(4-hydroxy-2-oxo-1,3-thiazol-3-yl)methyl]-4-(4-methoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine-7-carboxamide (CID 90739758) is (7S)-3-chloro-2-[(4-hydroxy-2-oxo-1,3-thiazol-3-yl)methyl]-4-(4-methoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine-7-carboxamide.

What is the SMILES notation for (7S)-3-chloro-2-[(4-hydroxy-2-oxo-1,3-thiazol-3-yl)methyl]-4-(4-methoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine-7-carboxamide?

The canonical SMILES for (7S)-3-chloro-2-[(4-hydroxy-2-oxo-1,3-thiazol-3-yl)methyl]-4-(4-methoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine-7-carboxamide is COc1ccc(-c2c(Cl)c(Cn3c(O)csc3=O)nc3sc4c(c23)CC[C@H](C(N)=O)C4)cc1.

What is the InChIKey of (7S)-3-chloro-2-[(4-hydroxy-2-oxo-1,3-thiazol-3-yl)methyl]-4-(4-methoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine-7-carboxamide?

The InChIKey is HXIKUPFBKMJLAJ-LBPRGKRZSA-N. The full InChI is InChI=1S/C23H20ClN3O4S2/c1-31-13-5-2-11(3-6-13)18-19-14-7-4-12(21(25)29)8-16(14)33-22(19)26-15(20(18)24)9-27-17(28)10-32-23(27)30/h2-3,5-6,10,12,28H,4,7-9H2,1H3,(H2,25,29)/t12-/m0/s1.

What are the key properties of (7S)-3-chloro-2-[(4-hydroxy-2-oxo-1,3-thiazol-3-yl)methyl]-4-(4-methoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine-7-carboxamide?

(7S)-3-chloro-2-[(4-hydroxy-2-oxo-1,3-thiazol-3-yl)methyl]-4-(4-methoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine-7-carboxamide has a molecular weight of 502.02 g/mol, XLogP of 4.19, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (7S)-3-chloro-2-[(4-hydroxy-2-oxo-1,3-thiazol-3-yl)methyl]-4-(4-methoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine-7-carboxamide is sourced from PubChem (CID 90739758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).