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

C23H28ClN3O3S — CID 93007948

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

1-[(3S)-4-(2-chloroacetyl)-3-methylpiperazin-1-yl]-2-[(4S)-4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone (PubChem CID 93007948) has the molecular formula C23H28ClN3O3S and a molecular weight of 462.02 g/mol. Its IUPAC name is 1-[(3S)-4-(2-chloroacetyl)-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-(2-chloroacetyl)-3-methylpiperazin-1-yl]-2-[(4S)-4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
• PubChem CID: 93007948
• Molecular Formula: C23H28ClN3O3S
• Molecular Weight: 462.02 g/mol
• Exact Mass: 461.15
• IUPAC Name: 1-[(3S)-4-(2-chloroacetyl)-3-methylpiperazin-1-yl]-2-[(4S)-4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
• SMILES: COc1ccc([C@H]2c3ccsc3CCN2CC(=O)N2CCN(C(=O)CCl)[C@@H](C)C2)cc1
• InChI: InChI=1S/C23H28ClN3O3S/c1-16-14-25(10-11-27(16)21(28)13-24)22(29)15-26-9-7-20-19(8-12-31-20)23(26)17-3-5-18(30-2)6-4-17/h3-6,8,12,16,23H,7,9-11,13-15H2,1-2H3/t16-,23-/m0/s1
• InChIKey: UXDIJTSNFPISMN-HJPURHCSSA-N
• XLogP: 3.00
• TPSA: 53.09 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	462.02
LogP ≤ 5	3.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-4-(2-chloroacetyl)-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-(2-chloroacetyl)-3-methylpiperazin-1-yl]-2-[(4S)-4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone (CID 93007948) is 1-[(3S)-4-(2-chloroacetyl)-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-(2-chloroacetyl)-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-(2-chloroacetyl)-3-methylpiperazin-1-yl]-2-[(4S)-4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone is COc1ccc([C@H]2c3ccsc3CCN2CC(=O)N2CCN(C(=O)CCl)[C@@H](C)C2)cc1.

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

The InChIKey is UXDIJTSNFPISMN-HJPURHCSSA-N. The full InChI is InChI=1S/C23H28ClN3O3S/c1-16-14-25(10-11-27(16)21(28)13-24)22(29)15-26-9-7-20-19(8-12-31-20)23(26)17-3-5-18(30-2)6-4-17/h3-6,8,12,16,23H,7,9-11,13-15H2,1-2H3/t16-,23-/m0/s1.

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

1-[(3S)-4-(2-chloroacetyl)-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 462.02 g/mol, XLogP of 3.00, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S)-4-(2-chloroacetyl)-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 93007948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).