2-(4-chlorophenyl)-6-[4-(1-hydroxy-4-imino-2-methylpentyl)phenyl]thieno[2,3-c]pyridin-7-one

C25H23ClN2O2S — CID 174571960

About 2-(4-chlorophenyl)-6-[4-(1-hydroxy-4-imino-2-methylpentyl)phenyl]thieno[2,3-c]pyridin-7-one

2-(4-chlorophenyl)-6-[4-(1-hydroxy-4-imino-2-methylpentyl)phenyl]thieno[2,3-c]pyridin-7-one (PubChem CID 174571960) has the molecular formula C25H23ClN2O2S and a molecular weight of 450.99 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-6-[4-(1-hydroxy-4-imino-2-methylpentyl)phenyl]thieno[2,3-c]pyridin-7-one.

Molecular Properties

• Compound Name: 2-(4-chlorophenyl)-6-[4-(1-hydroxy-4-imino-2-methylpentyl)phenyl]thieno[2,3-c]pyridin-7-one
• PubChem CID: 174571960
• Molecular Formula: C25H23ClN2O2S
• Molecular Weight: 450.99 g/mol
• Exact Mass: 450.12
• IUPAC Name: 2-(4-chlorophenyl)-6-[4-(1-hydroxy-4-imino-2-methylpentyl)phenyl]thieno[2,3-c]pyridin-7-one
• SMILES: [H]/N=C(\C)CC(C)C(O)c1ccc(-n2ccc3cc(-c4ccc(Cl)cc4)sc3c2=O)cc1
• InChI: InChI=1S/C25H23ClN2O2S/c1-15(13-16(2)27)23(29)18-5-9-21(10-6-18)28-12-11-19-14-22(31-24(19)25(28)30)17-3-7-20(26)8-4-17/h3-12,14-15,23,27,29H,13H2,1-2H3/b27-16+
• InChIKey: ORENLCBVIJJTOS-JVWAILMASA-N
• XLogP: 6.47
• TPSA: 66.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	450.99
LogP ≤ 5	6.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-6-[4-(1-hydroxy-4-imino-2-methylpentyl)phenyl]thieno[2,3-c]pyridin-7-one?

The IUPAC name of 2-(4-chlorophenyl)-6-[4-(1-hydroxy-4-imino-2-methylpentyl)phenyl]thieno[2,3-c]pyridin-7-one (CID 174571960) is 2-(4-chlorophenyl)-6-[4-(1-hydroxy-4-imino-2-methylpentyl)phenyl]thieno[2,3-c]pyridin-7-one.

What is the SMILES notation for 2-(4-chlorophenyl)-6-[4-(1-hydroxy-4-imino-2-methylpentyl)phenyl]thieno[2,3-c]pyridin-7-one?

The canonical SMILES for 2-(4-chlorophenyl)-6-[4-(1-hydroxy-4-imino-2-methylpentyl)phenyl]thieno[2,3-c]pyridin-7-one is [H]/N=C(\C)CC(C)C(O)c1ccc(-n2ccc3cc(-c4ccc(Cl)cc4)sc3c2=O)cc1.

What is the InChIKey of 2-(4-chlorophenyl)-6-[4-(1-hydroxy-4-imino-2-methylpentyl)phenyl]thieno[2,3-c]pyridin-7-one?

The InChIKey is ORENLCBVIJJTOS-JVWAILMASA-N. The full InChI is InChI=1S/C25H23ClN2O2S/c1-15(13-16(2)27)23(29)18-5-9-21(10-6-18)28-12-11-19-14-22(31-24(19)25(28)30)17-3-7-20(26)8-4-17/h3-12,14-15,23,27,29H,13H2,1-2H3/b27-16+.

What are the key properties of 2-(4-chlorophenyl)-6-[4-(1-hydroxy-4-imino-2-methylpentyl)phenyl]thieno[2,3-c]pyridin-7-one?

2-(4-chlorophenyl)-6-[4-(1-hydroxy-4-imino-2-methylpentyl)phenyl]thieno[2,3-c]pyridin-7-one has a molecular weight of 450.99 g/mol, XLogP of 6.47, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-chlorophenyl)-6-[4-(1-hydroxy-4-imino-2-methylpentyl)phenyl]thieno[2,3-c]pyridin-7-one is sourced from PubChem (CID 174571960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).