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

C30H31ClN6O3S — CID 118321274

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

2-[(4-chlorophenyl)carbamoylamino]-6-[3-(3-isoquinolin-4-ylpropanoylamino)propyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide (PubChem CID 118321274) has the molecular formula C30H31ClN6O3S and a molecular weight of 591.14 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)carbamoylamino]-6-[3-(3-isoquinolin-4-ylpropanoylamino)propyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 2-[(4-chlorophenyl)carbamoylamino]-6-[3-(3-isoquinolin-4-ylpropanoylamino)propyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide
• PubChem CID: 118321274
• Molecular Formula: C30H31ClN6O3S
• Molecular Weight: 591.14 g/mol
• Exact Mass: 590.19
• IUPAC Name: 2-[(4-chlorophenyl)carbamoylamino]-6-[3-(3-isoquinolin-4-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)CCc1cncc3ccccc13)C2
• InChI: InChI=1S/C30H31ClN6O3S/c31-21-7-9-22(10-8-21)35-30(40)36-29-27(28(32)39)24-12-15-37(18-25(24)41-29)14-3-13-34-26(38)11-6-20-17-33-16-19-4-1-2-5-23(19)20/h1-2,4-5,7-10,16-17H,3,6,11-15,18H2,(H2,32,39)(H,34,38)(H2,35,36,40)
• InChIKey: VVQWTZYNMHPJIC-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 129.45 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.14
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

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-isoquinolin-4-ylpropanoylamino)propyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide?

The IUPAC name of 2-[(4-chlorophenyl)carbamoylamino]-6-[3-(3-isoquinolin-4-ylpropanoylamino)propyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide (CID 118321274) is 2-[(4-chlorophenyl)carbamoylamino]-6-[3-(3-isoquinolin-4-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-isoquinolin-4-ylpropanoylamino)propyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide?

The canonical SMILES for 2-[(4-chlorophenyl)carbamoylamino]-6-[3-(3-isoquinolin-4-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)CCc1cncc3ccccc13)C2.

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

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

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

2-[(4-chlorophenyl)carbamoylamino]-6-[3-(3-isoquinolin-4-ylpropanoylamino)propyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide has a molecular weight of 591.14 g/mol, XLogP of 5.19, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-chlorophenyl)carbamoylamino]-6-[3-(3-isoquinolin-4-ylpropanoylamino)propyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide is sourced from PubChem (CID 118321274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).