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

C21H23Cl2N3O2S — CID 42873398

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

1-[4-(2-chloroacetyl)piperazin-1-yl]-2-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone (PubChem CID 42873398) has the molecular formula C21H23Cl2N3O2S and a molecular weight of 452.41 g/mol. Its IUPAC name is 1-[4-(2-chloroacetyl)piperazin-1-yl]-2-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone.

Molecular Properties

• Compound Name: 1-[4-(2-chloroacetyl)piperazin-1-yl]-2-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
• PubChem CID: 42873398
• Molecular Formula: C21H23Cl2N3O2S
• Molecular Weight: 452.41 g/mol
• Exact Mass: 451.09
• IUPAC Name: 1-[4-(2-chloroacetyl)piperazin-1-yl]-2-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
• SMILES: O=C(CCl)N1CCN(C(=O)CN2CCc3sccc3C2c2ccc(Cl)cc2)CC1
• InChI: InChI=1S/C21H23Cl2N3O2S/c22-13-19(27)24-8-10-25(11-9-24)20(28)14-26-7-5-18-17(6-12-29-18)21(26)15-1-3-16(23)4-2-15/h1-4,6,12,21H,5,7-11,13-14H2
• InChIKey: CMVZBWBYVGQPQE-UHFFFAOYSA-N
• XLogP: 3.26
• TPSA: 43.86 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	452.41
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-chloroacetyl)piperazin-1-yl]-2-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone?

The IUPAC name of 1-[4-(2-chloroacetyl)piperazin-1-yl]-2-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone (CID 42873398) is 1-[4-(2-chloroacetyl)piperazin-1-yl]-2-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone.

What is the SMILES notation for 1-[4-(2-chloroacetyl)piperazin-1-yl]-2-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone?

The canonical SMILES for 1-[4-(2-chloroacetyl)piperazin-1-yl]-2-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone is O=C(CCl)N1CCN(C(=O)CN2CCc3sccc3C2c2ccc(Cl)cc2)CC1.

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

The InChIKey is CMVZBWBYVGQPQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23Cl2N3O2S/c22-13-19(27)24-8-10-25(11-9-24)20(28)14-26-7-5-18-17(6-12-29-18)21(26)15-1-3-16(23)4-2-15/h1-4,6,12,21H,5,7-11,13-14H2.

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

1-[4-(2-chloroacetyl)piperazin-1-yl]-2-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone has a molecular weight of 452.41 g/mol, XLogP of 3.26, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(2-chloroacetyl)piperazin-1-yl]-2-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone is sourced from PubChem (CID 42873398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).