4-[(7S)-3-(4-methoxyphenyl)sulfonyl-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridin-7-yl]benzonitrile

C21H16N2O4S2 — CID 95061968

About 4-[(7S)-3-(4-methoxyphenyl)sulfonyl-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridin-7-yl]benzonitrile

4-[(7S)-3-(4-methoxyphenyl)sulfonyl-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridin-7-yl]benzonitrile (PubChem CID 95061968) has the molecular formula C21H16N2O4S2 and a molecular weight of 424.50 g/mol. Its IUPAC name is 4-[(7S)-3-(4-methoxyphenyl)sulfonyl-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridin-7-yl]benzonitrile.

Molecular Properties

• Compound Name: 4-[(7S)-3-(4-methoxyphenyl)sulfonyl-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridin-7-yl]benzonitrile
• PubChem CID: 95061968
• Molecular Formula: C21H16N2O4S2
• Molecular Weight: 424.50 g/mol
• Exact Mass: 424.06
• IUPAC Name: 4-[(7S)-3-(4-methoxyphenyl)sulfonyl-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridin-7-yl]benzonitrile
• SMILES: COc1ccc(S(=O)(=O)c2csc3c2NC(=O)C[C@H]3c2ccc(C#N)cc2)cc1
• InChI: InChI=1S/C21H16N2O4S2/c1-27-15-6-8-16(9-7-15)29(25,26)18-12-28-21-17(10-19(24)23-20(18)21)14-4-2-13(11-22)3-5-14/h2-9,12,17H,10H2,1H3,(H,23,24)/t17-/m0/s1
• InChIKey: KFPZOACETXOFIG-KRWDZBQOSA-N
• XLogP: 3.94
• TPSA: 96.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	424.50
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[(7S)-3-(4-methoxyphenyl)sulfonyl-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridin-7-yl]benzonitrile?

The IUPAC name of 4-[(7S)-3-(4-methoxyphenyl)sulfonyl-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridin-7-yl]benzonitrile (CID 95061968) is 4-[(7S)-3-(4-methoxyphenyl)sulfonyl-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridin-7-yl]benzonitrile.

What is the SMILES notation for 4-[(7S)-3-(4-methoxyphenyl)sulfonyl-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridin-7-yl]benzonitrile?

The canonical SMILES for 4-[(7S)-3-(4-methoxyphenyl)sulfonyl-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridin-7-yl]benzonitrile is COc1ccc(S(=O)(=O)c2csc3c2NC(=O)C[C@H]3c2ccc(C#N)cc2)cc1.

What is the InChIKey of 4-[(7S)-3-(4-methoxyphenyl)sulfonyl-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridin-7-yl]benzonitrile?

The InChIKey is KFPZOACETXOFIG-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H16N2O4S2/c1-27-15-6-8-16(9-7-15)29(25,26)18-12-28-21-17(10-19(24)23-20(18)21)14-4-2-13(11-22)3-5-14/h2-9,12,17H,10H2,1H3,(H,23,24)/t17-/m0/s1.

What are the key properties of 4-[(7S)-3-(4-methoxyphenyl)sulfonyl-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridin-7-yl]benzonitrile?

4-[(7S)-3-(4-methoxyphenyl)sulfonyl-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridin-7-yl]benzonitrile has a molecular weight of 424.50 g/mol, XLogP of 3.94, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(7S)-3-(4-methoxyphenyl)sulfonyl-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridin-7-yl]benzonitrile is sourced from PubChem (CID 95061968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).