1-[(3S)-4-(4-butoxybenzoyl)-3-methylpiperazin-1-yl]-2-[(4S)-4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone

C32H39N3O4S — CID 98419148

About 1-[(3S)-4-(4-butoxybenzoyl)-3-methylpiperazin-1-yl]-2-[(4S)-4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone

1-[(3S)-4-(4-butoxybenzoyl)-3-methylpiperazin-1-yl]-2-[(4S)-4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone (PubChem CID 98419148) has the molecular formula C32H39N3O4S and a molecular weight of 561.75 g/mol. Its IUPAC name is 1-[(3S)-4-(4-butoxybenzoyl)-3-methylpiperazin-1-yl]-2-[(4S)-4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone.

Molecular Properties

• Compound Name: 1-[(3S)-4-(4-butoxybenzoyl)-3-methylpiperazin-1-yl]-2-[(4S)-4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
• PubChem CID: 98419148
• Molecular Formula: C32H39N3O4S
• Molecular Weight: 561.75 g/mol
• Exact Mass: 561.27
• IUPAC Name: 1-[(3S)-4-(4-butoxybenzoyl)-3-methylpiperazin-1-yl]-2-[(4S)-4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
• SMILES: CCCCOc1ccc(C(=O)N2CCN(C(=O)CN3CCc4sccc4[C@@H]3c3ccc(OC)cc3)C[C@@H]2C)cc1
• InChI: InChI=1S/C32H39N3O4S/c1-4-5-19-39-27-12-8-25(9-13-27)32(37)35-18-17-33(21-23(35)2)30(36)22-34-16-14-29-28(15-20-40-29)31(34)24-6-10-26(38-3)11-7-24/h6-13,15,20,23,31H,4-5,14,16-19,21-22H2,1-3H3/t23-,31-/m0/s1
• InChIKey: JQAQQQZHJDOKBZ-FWUCURJTSA-N
• XLogP: 5.26
• TPSA: 62.32 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.75
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-[(3S)-4-(4-butoxybenzoyl)-3-methylpiperazin-1-yl]-2-[(4S)-4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone (CID 98419148) is 1-[(3S)-4-(4-butoxybenzoyl)-3-methylpiperazin-1-yl]-2-[(4S)-4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone.

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

The canonical SMILES for 1-[(3S)-4-(4-butoxybenzoyl)-3-methylpiperazin-1-yl]-2-[(4S)-4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone is CCCCOc1ccc(C(=O)N2CCN(C(=O)CN3CCc4sccc4[C@@H]3c3ccc(OC)cc3)C[C@@H]2C)cc1.

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

The InChIKey is JQAQQQZHJDOKBZ-FWUCURJTSA-N. The full InChI is InChI=1S/C32H39N3O4S/c1-4-5-19-39-27-12-8-25(9-13-27)32(37)35-18-17-33(21-23(35)2)30(36)22-34-16-14-29-28(15-20-40-29)31(34)24-6-10-26(38-3)11-7-24/h6-13,15,20,23,31H,4-5,14,16-19,21-22H2,1-3H3/t23-,31-/m0/s1.

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

1-[(3S)-4-(4-butoxybenzoyl)-3-methylpiperazin-1-yl]-2-[(4S)-4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone has a molecular weight of 561.75 g/mol, XLogP of 5.26, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S)-4-(4-butoxybenzoyl)-3-methylpiperazin-1-yl]-2-[(4S)-4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone is sourced from PubChem (CID 98419148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).