N-(2-methylpropyl)-N-[2-oxo-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-4-pentylbenzamide

C31H38N2O2S — CID 3896430

About N-(2-methylpropyl)-N-[2-oxo-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-4-pentylbenzamide

N-(2-methylpropyl)-N-[2-oxo-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-4-pentylbenzamide (PubChem CID 3896430) has the molecular formula C31H38N2O2S and a molecular weight of 502.72 g/mol. Its IUPAC name is N-(2-methylpropyl)-N-[2-oxo-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-4-pentylbenzamide.

Molecular Properties

• Compound Name: N-(2-methylpropyl)-N-[2-oxo-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-4-pentylbenzamide
• PubChem CID: 3896430
• Molecular Formula: C31H38N2O2S
• Molecular Weight: 502.72 g/mol
• Exact Mass: 502.27
• IUPAC Name: N-(2-methylpropyl)-N-[2-oxo-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-4-pentylbenzamide
• SMILES: CCCCCc1ccc(C(=O)N(CC(=O)N2CCc3sccc3C2c2ccccc2)CC(C)C)cc1
• InChI: InChI=1S/C31H38N2O2S/c1-4-5-7-10-24-13-15-26(16-14-24)31(35)32(21-23(2)3)22-29(34)33-19-17-28-27(18-20-36-28)30(33)25-11-8-6-9-12-25/h6,8-9,11-16,18,20,23,30H,4-5,7,10,17,19,21-22H2,1-3H3
• InChIKey: HDSWFEUPEBMULG-UHFFFAOYSA-N
• XLogP: 6.75
• TPSA: 40.62 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.72
LogP ≤ 5	6.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(2-methylpropyl)-N-[2-oxo-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-4-pentylbenzamide?

The IUPAC name of N-(2-methylpropyl)-N-[2-oxo-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-4-pentylbenzamide (CID 3896430) is N-(2-methylpropyl)-N-[2-oxo-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-4-pentylbenzamide.

What is the SMILES notation for N-(2-methylpropyl)-N-[2-oxo-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-4-pentylbenzamide?

The canonical SMILES for N-(2-methylpropyl)-N-[2-oxo-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-4-pentylbenzamide is CCCCCc1ccc(C(=O)N(CC(=O)N2CCc3sccc3C2c2ccccc2)CC(C)C)cc1.

What is the InChIKey of N-(2-methylpropyl)-N-[2-oxo-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-4-pentylbenzamide?

The InChIKey is HDSWFEUPEBMULG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N2O2S/c1-4-5-7-10-24-13-15-26(16-14-24)31(35)32(21-23(2)3)22-29(34)33-19-17-28-27(18-20-36-28)30(33)25-11-8-6-9-12-25/h6,8-9,11-16,18,20,23,30H,4-5,7,10,17,19,21-22H2,1-3H3.

What are the key properties of N-(2-methylpropyl)-N-[2-oxo-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-4-pentylbenzamide?

N-(2-methylpropyl)-N-[2-oxo-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-4-pentylbenzamide has a molecular weight of 502.72 g/mol, XLogP of 6.75, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-methylpropyl)-N-[2-oxo-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-4-pentylbenzamide is sourced from PubChem (CID 3896430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).