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

C29H30ClN7O3S — CID 118321249

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

2-[(4-chlorophenyl)carbamoylamino]-6-[3-(3-quinoxalin-6-ylpropanoylamino)propyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide (PubChem CID 118321249) has the molecular formula C29H30ClN7O3S and a molecular weight of 592.13 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)carbamoylamino]-6-[3-(3-quinoxalin-6-ylpropanoylamino)propyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 2-[(4-chlorophenyl)carbamoylamino]-6-[3-(3-quinoxalin-6-ylpropanoylamino)propyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide
• PubChem CID: 118321249
• Molecular Formula: C29H30ClN7O3S
• Molecular Weight: 592.13 g/mol
• Exact Mass: 591.18
• IUPAC Name: 2-[(4-chlorophenyl)carbamoylamino]-6-[3-(3-quinoxalin-6-ylpropanoylamino)propyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide
• SMILES: NC(=O)c1c(NC(=O)Nc2ccc(Cl)cc2)sc2c1CCN(CCCNC(=O)CCc1ccc3nccnc3c1)C2
• InChI: InChI=1S/C29H30ClN7O3S/c30-19-4-6-20(7-5-19)35-29(40)36-28-26(27(31)39)21-10-15-37(17-24(21)41-28)14-1-11-34-25(38)9-3-18-2-8-22-23(16-18)33-13-12-32-22/h2,4-8,12-13,16H,1,3,9-11,14-15,17H2,(H2,31,39)(H,34,38)(H2,35,36,40)
• InChIKey: OXOFFOGKQGNXHK-UHFFFAOYSA-N
• XLogP: 4.58
• TPSA: 142.34 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	592.13
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	4
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-[3-(3-quinoxalin-6-ylpropanoylamino)propyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide?

The IUPAC name of 2-[(4-chlorophenyl)carbamoylamino]-6-[3-(3-quinoxalin-6-ylpropanoylamino)propyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide (CID 118321249) is 2-[(4-chlorophenyl)carbamoylamino]-6-[3-(3-quinoxalin-6-ylpropanoylamino)propyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide.

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

The canonical SMILES for 2-[(4-chlorophenyl)carbamoylamino]-6-[3-(3-quinoxalin-6-ylpropanoylamino)propyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide is NC(=O)c1c(NC(=O)Nc2ccc(Cl)cc2)sc2c1CCN(CCCNC(=O)CCc1ccc3nccnc3c1)C2.

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

The InChIKey is OXOFFOGKQGNXHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30ClN7O3S/c30-19-4-6-20(7-5-19)35-29(40)36-28-26(27(31)39)21-10-15-37(17-24(21)41-28)14-1-11-34-25(38)9-3-18-2-8-22-23(16-18)33-13-12-32-22/h2,4-8,12-13,16H,1,3,9-11,14-15,17H2,(H2,31,39)(H,34,38)(H2,35,36,40).

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

2-[(4-chlorophenyl)carbamoylamino]-6-[3-(3-quinoxalin-6-ylpropanoylamino)propyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide has a molecular weight of 592.13 g/mol, XLogP of 4.58, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-chlorophenyl)carbamoylamino]-6-[3-(3-quinoxalin-6-ylpropanoylamino)propyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide is sourced from PubChem (CID 118321249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).