2-[(4-chlorophenyl)carbamoylamino]-6-(5-oxo-7-quinoxalin-2-ylheptyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide

C30H31ClN6O3S — CID 160517005

About 2-[(4-chlorophenyl)carbamoylamino]-6-(5-oxo-7-quinoxalin-2-ylheptyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide

2-[(4-chlorophenyl)carbamoylamino]-6-(5-oxo-7-quinoxalin-2-ylheptyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide (PubChem CID 160517005) has the molecular formula C30H31ClN6O3S and a molecular weight of 591.14 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)carbamoylamino]-6-(5-oxo-7-quinoxalin-2-ylheptyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 2-[(4-chlorophenyl)carbamoylamino]-6-(5-oxo-7-quinoxalin-2-ylheptyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide
• PubChem CID: 160517005
• Molecular Formula: C30H31ClN6O3S
• Molecular Weight: 591.14 g/mol
• Exact Mass: 590.19
• IUPAC Name: 2-[(4-chlorophenyl)carbamoylamino]-6-(5-oxo-7-quinoxalin-2-ylheptyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide
• SMILES: NC(=O)c1c(NC(=O)Nc2ccc(Cl)cc2)sc2c1CCN(CCCCC(=O)CCc1cnc3ccccc3n1)C2
• InChI: InChI=1S/C30H31ClN6O3S/c31-19-8-10-20(11-9-19)35-30(40)36-29-27(28(32)39)23-14-16-37(18-26(23)41-29)15-4-3-5-22(38)13-12-21-17-33-24-6-1-2-7-25(24)34-21/h1-2,6-11,17H,3-5,12-16,18H2,(H2,32,39)(H2,35,36,40)
• InChIKey: KJUHXQOFKXFSLY-UHFFFAOYSA-N
• XLogP: 5.82
• TPSA: 130.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.14
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)carbamoylamino]-6-(5-oxo-7-quinoxalin-2-ylheptyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide?

The IUPAC name of 2-[(4-chlorophenyl)carbamoylamino]-6-(5-oxo-7-quinoxalin-2-ylheptyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide (CID 160517005) is 2-[(4-chlorophenyl)carbamoylamino]-6-(5-oxo-7-quinoxalin-2-ylheptyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide.

What is the SMILES notation for 2-[(4-chlorophenyl)carbamoylamino]-6-(5-oxo-7-quinoxalin-2-ylheptyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide?

The canonical SMILES for 2-[(4-chlorophenyl)carbamoylamino]-6-(5-oxo-7-quinoxalin-2-ylheptyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide is NC(=O)c1c(NC(=O)Nc2ccc(Cl)cc2)sc2c1CCN(CCCCC(=O)CCc1cnc3ccccc3n1)C2.

What is the InChIKey of 2-[(4-chlorophenyl)carbamoylamino]-6-(5-oxo-7-quinoxalin-2-ylheptyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide?

The InChIKey is KJUHXQOFKXFSLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31ClN6O3S/c31-19-8-10-20(11-9-19)35-30(40)36-29-27(28(32)39)23-14-16-37(18-26(23)41-29)15-4-3-5-22(38)13-12-21-17-33-24-6-1-2-7-25(24)34-21/h1-2,6-11,17H,3-5,12-16,18H2,(H2,32,39)(H2,35,36,40).

What are the key properties of 2-[(4-chlorophenyl)carbamoylamino]-6-(5-oxo-7-quinoxalin-2-ylheptyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide?

2-[(4-chlorophenyl)carbamoylamino]-6-(5-oxo-7-quinoxalin-2-ylheptyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide has a molecular weight of 591.14 g/mol, XLogP of 5.82, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-chlorophenyl)carbamoylamino]-6-(5-oxo-7-quinoxalin-2-ylheptyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide is sourced from PubChem (CID 160517005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).