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

C27H28ClN5O3S — CID 154052632

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

2-[(4-chlorophenyl)carbamoylamino]-6-[3-(3-phenylprop-2-enoylamino)propyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide (PubChem CID 154052632) has the molecular formula C27H28ClN5O3S and a molecular weight of 538.07 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)carbamoylamino]-6-[3-(3-phenylprop-2-enoylamino)propyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 2-[(4-chlorophenyl)carbamoylamino]-6-[3-(3-phenylprop-2-enoylamino)propyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide
• PubChem CID: 154052632
• Molecular Formula: C27H28ClN5O3S
• Molecular Weight: 538.07 g/mol
• Exact Mass: 537.16
• IUPAC Name: 2-[(4-chlorophenyl)carbamoylamino]-6-[3-(3-phenylprop-2-enoylamino)propyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide
• SMILES: NC(=O)c1c(NC(=O)Nc2ccc(Cl)cc2)sc2c1CCN(CCCNC(=O)C=Cc1ccccc1)C2
• InChI: InChI=1S/C27H28ClN5O3S/c28-19-8-10-20(11-9-19)31-27(36)32-26-24(25(29)35)21-13-16-33(17-22(21)37-26)15-4-14-30-23(34)12-7-18-5-2-1-3-6-18/h1-3,5-12H,4,13-17H2,(H2,29,35)(H,30,34)(H2,31,32,36)
• InChIKey: KOBQFDATGACEIZ-UHFFFAOYSA-N
• XLogP: 4.72
• TPSA: 116.56 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.07
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[(4-chlorophenyl)carbamoylamino]-6-[3-(3-phenylprop-2-enoylamino)propyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide (CID 154052632) is 2-[(4-chlorophenyl)carbamoylamino]-6-[3-(3-phenylprop-2-enoylamino)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-phenylprop-2-enoylamino)propyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide?

The canonical SMILES for 2-[(4-chlorophenyl)carbamoylamino]-6-[3-(3-phenylprop-2-enoylamino)propyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide is NC(=O)c1c(NC(=O)Nc2ccc(Cl)cc2)sc2c1CCN(CCCNC(=O)C=Cc1ccccc1)C2.

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

The InChIKey is KOBQFDATGACEIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClN5O3S/c28-19-8-10-20(11-9-19)31-27(36)32-26-24(25(29)35)21-13-16-33(17-22(21)37-26)15-4-14-30-23(34)12-7-18-5-2-1-3-6-18/h1-3,5-12H,4,13-17H2,(H2,29,35)(H,30,34)(H2,31,32,36).

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

2-[(4-chlorophenyl)carbamoylamino]-6-[3-(3-phenylprop-2-enoylamino)propyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide has a molecular weight of 538.07 g/mol, XLogP of 4.72, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-chlorophenyl)carbamoylamino]-6-[3-(3-phenylprop-2-enoylamino)propyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide is sourced from PubChem (CID 154052632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).