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

C26H29ClN6O3S — CID 118307282

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

2-[(4-chlorophenyl)carbamoylamino]-6-[3-(3-pyridin-3-ylpropanoylamino)propyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide (PubChem CID 118307282) has the molecular formula C26H29ClN6O3S and a molecular weight of 541.08 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)carbamoylamino]-6-[3-(3-pyridin-3-ylpropanoylamino)propyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 2-[(4-chlorophenyl)carbamoylamino]-6-[3-(3-pyridin-3-ylpropanoylamino)propyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide
• PubChem CID: 118307282
• Molecular Formula: C26H29ClN6O3S
• Molecular Weight: 541.08 g/mol
• Exact Mass: 540.17
• IUPAC Name: 2-[(4-chlorophenyl)carbamoylamino]-6-[3-(3-pyridin-3-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)CCc1cccnc1)C2
• InChI: InChI=1S/C26H29ClN6O3S/c27-18-5-7-19(8-6-18)31-26(36)32-25-23(24(28)35)20-10-14-33(16-21(20)37-25)13-2-12-30-22(34)9-4-17-3-1-11-29-15-17/h1,3,5-8,11,15H,2,4,9-10,12-14,16H2,(H2,28,35)(H,30,34)(H2,31,32,36)
• InChIKey: NWFYKYLLPZYYIQ-UHFFFAOYSA-N
• XLogP: 4.04
• TPSA: 129.45 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.08
LogP ≤ 5	4.04
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-pyridin-3-ylpropanoylamino)propyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide?

The IUPAC name of 2-[(4-chlorophenyl)carbamoylamino]-6-[3-(3-pyridin-3-ylpropanoylamino)propyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide (CID 118307282) is 2-[(4-chlorophenyl)carbamoylamino]-6-[3-(3-pyridin-3-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-pyridin-3-ylpropanoylamino)propyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide?

The canonical SMILES for 2-[(4-chlorophenyl)carbamoylamino]-6-[3-(3-pyridin-3-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)CCc1cccnc1)C2.

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

The InChIKey is NWFYKYLLPZYYIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClN6O3S/c27-18-5-7-19(8-6-18)31-26(36)32-25-23(24(28)35)20-10-14-33(16-21(20)37-25)13-2-12-30-22(34)9-4-17-3-1-11-29-15-17/h1,3,5-8,11,15H,2,4,9-10,12-14,16H2,(H2,28,35)(H,30,34)(H2,31,32,36).

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

2-[(4-chlorophenyl)carbamoylamino]-6-[3-(3-pyridin-3-ylpropanoylamino)propyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide has a molecular weight of 541.08 g/mol, XLogP of 4.04, 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-pyridin-3-ylpropanoylamino)propyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide is sourced from PubChem (CID 118307282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).