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

C31H38ClN5O3S — CID 118307426

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

6-[3-[3-(4-tert-butylphenyl)propanoylamino]propyl]-2-[(4-chlorophenyl)carbamoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide (PubChem CID 118307426) has the molecular formula C31H38ClN5O3S and a molecular weight of 596.20 g/mol. Its IUPAC name is 6-[3-[3-(4-tert-butylphenyl)propanoylamino]propyl]-2-[(4-chlorophenyl)carbamoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 6-[3-[3-(4-tert-butylphenyl)propanoylamino]propyl]-2-[(4-chlorophenyl)carbamoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide
• PubChem CID: 118307426
• Molecular Formula: C31H38ClN5O3S
• Molecular Weight: 596.20 g/mol
• Exact Mass: 595.24
• IUPAC Name: 6-[3-[3-(4-tert-butylphenyl)propanoylamino]propyl]-2-[(4-chlorophenyl)carbamoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide
• SMILES: CC(C)(C)c1ccc(CCC(=O)NCCCN2CCc3c(sc(NC(=O)Nc4ccc(Cl)cc4)c3C(N)=O)C2)cc1
• InChI: InChI=1S/C31H38ClN5O3S/c1-31(2,3)21-8-5-20(6-9-21)7-14-26(38)34-16-4-17-37-18-15-24-25(19-37)41-29(27(24)28(33)39)36-30(40)35-23-12-10-22(32)11-13-23/h5-6,8-13H,4,7,14-19H2,1-3H3,(H2,33,39)(H,34,38)(H2,35,36,40)
• InChIKey: LOPRWMOVPLEDHG-UHFFFAOYSA-N
• XLogP: 5.94
• TPSA: 116.56 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.20
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 6-[3-[3-(4-tert-butylphenyl)propanoylamino]propyl]-2-[(4-chlorophenyl)carbamoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide (CID 118307426) is 6-[3-[3-(4-tert-butylphenyl)propanoylamino]propyl]-2-[(4-chlorophenyl)carbamoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide.

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

The canonical SMILES for 6-[3-[3-(4-tert-butylphenyl)propanoylamino]propyl]-2-[(4-chlorophenyl)carbamoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide is CC(C)(C)c1ccc(CCC(=O)NCCCN2CCc3c(sc(NC(=O)Nc4ccc(Cl)cc4)c3C(N)=O)C2)cc1.

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

The InChIKey is LOPRWMOVPLEDHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38ClN5O3S/c1-31(2,3)21-8-5-20(6-9-21)7-14-26(38)34-16-4-17-37-18-15-24-25(19-37)41-29(27(24)28(33)39)36-30(40)35-23-12-10-22(32)11-13-23/h5-6,8-13H,4,7,14-19H2,1-3H3,(H2,33,39)(H,34,38)(H2,35,36,40).

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

6-[3-[3-(4-tert-butylphenyl)propanoylamino]propyl]-2-[(4-chlorophenyl)carbamoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide has a molecular weight of 596.20 g/mol, XLogP of 5.94, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-[3-(4-tert-butylphenyl)propanoylamino]propyl]-2-[(4-chlorophenyl)carbamoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide is sourced from PubChem (CID 118307426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).