N-cyclopropyl-4-hexyl-N-[2-[(4R)-4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide

C32H38N2O2S — CID 93110817

About N-cyclopropyl-4-hexyl-N-[2-[(4R)-4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide

N-cyclopropyl-4-hexyl-N-[2-[(4R)-4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide (PubChem CID 93110817) has the molecular formula C32H38N2O2S and a molecular weight of 514.74 g/mol. Its IUPAC name is N-cyclopropyl-4-hexyl-N-[2-[(4R)-4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide.

Molecular Properties

• Compound Name: N-cyclopropyl-4-hexyl-N-[2-[(4R)-4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide
• PubChem CID: 93110817
• Molecular Formula: C32H38N2O2S
• Molecular Weight: 514.74 g/mol
• Exact Mass: 514.27
• IUPAC Name: N-cyclopropyl-4-hexyl-N-[2-[(4R)-4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide
• SMILES: CCCCCCc1ccc(C(=O)N(CC(=O)N2CCc3sccc3[C@H]2c2ccc(C)cc2)C2CC2)cc1
• InChI: InChI=1S/C32H38N2O2S/c1-3-4-5-6-7-24-10-14-26(15-11-24)32(36)34(27-16-17-27)22-30(35)33-20-18-29-28(19-21-37-29)31(33)25-12-8-23(2)9-13-25/h8-15,19,21,27,31H,3-7,16-18,20,22H2,1-2H3/t31-/m1/s1
• InChIKey: CJJHNRNEVMJSHO-WJOKGBTCSA-N
• XLogP: 6.96
• TPSA: 40.62 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.74
LogP ≤ 5	6.96
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-cyclopropyl-4-hexyl-N-[2-[(4R)-4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide?

The IUPAC name of N-cyclopropyl-4-hexyl-N-[2-[(4R)-4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide (CID 93110817) is N-cyclopropyl-4-hexyl-N-[2-[(4R)-4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide.

What is the SMILES notation for N-cyclopropyl-4-hexyl-N-[2-[(4R)-4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide?

The canonical SMILES for N-cyclopropyl-4-hexyl-N-[2-[(4R)-4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide is CCCCCCc1ccc(C(=O)N(CC(=O)N2CCc3sccc3[C@H]2c2ccc(C)cc2)C2CC2)cc1.

What is the InChIKey of N-cyclopropyl-4-hexyl-N-[2-[(4R)-4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide?

The InChIKey is CJJHNRNEVMJSHO-WJOKGBTCSA-N. The full InChI is InChI=1S/C32H38N2O2S/c1-3-4-5-6-7-24-10-14-26(15-11-24)32(36)34(27-16-17-27)22-30(35)33-20-18-29-28(19-21-37-29)31(33)25-12-8-23(2)9-13-25/h8-15,19,21,27,31H,3-7,16-18,20,22H2,1-2H3/t31-/m1/s1.

What are the key properties of N-cyclopropyl-4-hexyl-N-[2-[(4R)-4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide?

N-cyclopropyl-4-hexyl-N-[2-[(4R)-4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide has a molecular weight of 514.74 g/mol, XLogP of 6.96, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclopropyl-4-hexyl-N-[2-[(4R)-4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide is sourced from PubChem (CID 93110817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).