2-[(4S)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[4-(4-pentylbenzoyl)-1,4-diazepan-1-yl]ethanone

C33H41N3O2S — CID 98406736

About 2-[(4S)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[4-(4-pentylbenzoyl)-1,4-diazepan-1-yl]ethanone

2-[(4S)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[4-(4-pentylbenzoyl)-1,4-diazepan-1-yl]ethanone (PubChem CID 98406736) has the molecular formula C33H41N3O2S and a molecular weight of 543.78 g/mol. Its IUPAC name is 2-[(4S)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[4-(4-pentylbenzoyl)-1,4-diazepan-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-[(4S)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[4-(4-pentylbenzoyl)-1,4-diazepan-1-yl]ethanone
• PubChem CID: 98406736
• Molecular Formula: C33H41N3O2S
• Molecular Weight: 543.78 g/mol
• Exact Mass: 543.29
• IUPAC Name: 2-[(4S)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[4-(4-pentylbenzoyl)-1,4-diazepan-1-yl]ethanone
• SMILES: CCCCCc1ccc(C(=O)N2CCCN(C(=O)CN3CCc4sccc4[C@@H]3c3ccccc3C)CC2)cc1
• InChI: InChI=1S/C33H41N3O2S/c1-3-4-5-10-26-12-14-27(15-13-26)33(38)35-19-8-18-34(21-22-35)31(37)24-36-20-16-30-29(17-23-39-30)32(36)28-11-7-6-9-25(28)2/h6-7,9,11-15,17,23,32H,3-5,8,10,16,18-22,24H2,1-2H3/t32-/m0/s1
• InChIKey: NYZYFSQUXJQTBB-YTTGMZPUSA-N
• XLogP: 6.11
• TPSA: 43.86 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.78
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(4S)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[4-(4-pentylbenzoyl)-1,4-diazepan-1-yl]ethanone?

The IUPAC name of 2-[(4S)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[4-(4-pentylbenzoyl)-1,4-diazepan-1-yl]ethanone (CID 98406736) is 2-[(4S)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[4-(4-pentylbenzoyl)-1,4-diazepan-1-yl]ethanone.

What is the SMILES notation for 2-[(4S)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[4-(4-pentylbenzoyl)-1,4-diazepan-1-yl]ethanone?

The canonical SMILES for 2-[(4S)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[4-(4-pentylbenzoyl)-1,4-diazepan-1-yl]ethanone is CCCCCc1ccc(C(=O)N2CCCN(C(=O)CN3CCc4sccc4[C@@H]3c3ccccc3C)CC2)cc1.

What is the InChIKey of 2-[(4S)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[4-(4-pentylbenzoyl)-1,4-diazepan-1-yl]ethanone?

The InChIKey is NYZYFSQUXJQTBB-YTTGMZPUSA-N. The full InChI is InChI=1S/C33H41N3O2S/c1-3-4-5-10-26-12-14-27(15-13-26)33(38)35-19-8-18-34(21-22-35)31(37)24-36-20-16-30-29(17-23-39-30)32(36)28-11-7-6-9-25(28)2/h6-7,9,11-15,17,23,32H,3-5,8,10,16,18-22,24H2,1-2H3/t32-/m0/s1.

What are the key properties of 2-[(4S)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[4-(4-pentylbenzoyl)-1,4-diazepan-1-yl]ethanone?

2-[(4S)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[4-(4-pentylbenzoyl)-1,4-diazepan-1-yl]ethanone has a molecular weight of 543.78 g/mol, XLogP of 6.11, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4S)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[4-(4-pentylbenzoyl)-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 98406736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).