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

C32H38FN3O2S — CID 46074929

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

2-[4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[4-(4-pentylbenzoyl)-1,4-diazepan-1-yl]ethanone (PubChem CID 46074929) has the molecular formula C32H38FN3O2S and a molecular weight of 547.74 g/mol. Its IUPAC name is 2-[4-(3-fluorophenyl)-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-[4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[4-(4-pentylbenzoyl)-1,4-diazepan-1-yl]ethanone
• PubChem CID: 46074929
• Molecular Formula: C32H38FN3O2S
• Molecular Weight: 547.74 g/mol
• Exact Mass: 547.27
• IUPAC Name: 2-[4-(3-fluorophenyl)-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)CN3CCc4sccc4C3c3cccc(F)c3)CC2)cc1
• InChI: InChI=1S/C32H38FN3O2S/c1-2-3-4-7-24-10-12-25(13-11-24)32(38)35-17-6-16-34(19-20-35)30(37)23-36-18-14-29-28(15-21-39-29)31(36)26-8-5-9-27(33)22-26/h5,8-13,15,21-22,31H,2-4,6-7,14,16-20,23H2,1H3
• InChIKey: LRUQQTINBXUAMZ-UHFFFAOYSA-N
• XLogP: 5.94
• 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	547.74
LogP ≤ 5	5.94
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-[4-(3-fluorophenyl)-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-[4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[4-(4-pentylbenzoyl)-1,4-diazepan-1-yl]ethanone (CID 46074929) is 2-[4-(3-fluorophenyl)-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-[4-(3-fluorophenyl)-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-[4-(3-fluorophenyl)-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)CN3CCc4sccc4C3c3cccc(F)c3)CC2)cc1.

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

The InChIKey is LRUQQTINBXUAMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38FN3O2S/c1-2-3-4-7-24-10-12-25(13-11-24)32(38)35-17-6-16-34(19-20-35)30(37)23-36-18-14-29-28(15-21-39-29)31(36)26-8-5-9-27(33)22-26/h5,8-13,15,21-22,31H,2-4,6-7,14,16-20,23H2,1H3.

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

2-[4-(3-fluorophenyl)-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 547.74 g/mol, XLogP of 5.94, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(3-fluorophenyl)-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 46074929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).