3,6-dichloro-N-[4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]-1-benzothiophene-2-carboxamide

C26H22Cl3N3OS — CID 5026183

About 3,6-dichloro-N-[4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]-1-benzothiophene-2-carboxamide

3,6-dichloro-N-[4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]-1-benzothiophene-2-carboxamide (PubChem CID 5026183) has the molecular formula C26H22Cl3N3OS and a molecular weight of 530.91 g/mol. Its IUPAC name is 3,6-dichloro-N-[4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

• Compound Name: 3,6-dichloro-N-[4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]-1-benzothiophene-2-carboxamide
• PubChem CID: 5026183
• Molecular Formula: C26H22Cl3N3OS
• Molecular Weight: 530.91 g/mol
• Exact Mass: 529.05
• IUPAC Name: 3,6-dichloro-N-[4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]-1-benzothiophene-2-carboxamide
• SMILES: O=C(Nc1ccc(N2CCN(Cc3ccccc3Cl)CC2)cc1)c1sc2cc(Cl)ccc2c1Cl
• InChI: InChI=1S/C26H22Cl3N3OS/c27-18-5-10-21-23(15-18)34-25(24(21)29)26(33)30-19-6-8-20(9-7-19)32-13-11-31(12-14-32)16-17-3-1-2-4-22(17)28/h1-10,15H,11-14,16H2,(H,30,33)
• InChIKey: IYRYQQRFKISZKC-UHFFFAOYSA-N
• XLogP: 7.44
• TPSA: 35.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.91
LogP ≤ 5	7.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3,6-dichloro-N-[4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]-1-benzothiophene-2-carboxamide?

The IUPAC name of 3,6-dichloro-N-[4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]-1-benzothiophene-2-carboxamide (CID 5026183) is 3,6-dichloro-N-[4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]-1-benzothiophene-2-carboxamide.

What is the SMILES notation for 3,6-dichloro-N-[4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]-1-benzothiophene-2-carboxamide?

The canonical SMILES for 3,6-dichloro-N-[4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]-1-benzothiophene-2-carboxamide is O=C(Nc1ccc(N2CCN(Cc3ccccc3Cl)CC2)cc1)c1sc2cc(Cl)ccc2c1Cl.

What is the InChIKey of 3,6-dichloro-N-[4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]-1-benzothiophene-2-carboxamide?

The InChIKey is IYRYQQRFKISZKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22Cl3N3OS/c27-18-5-10-21-23(15-18)34-25(24(21)29)26(33)30-19-6-8-20(9-7-19)32-13-11-31(12-14-32)16-17-3-1-2-4-22(17)28/h1-10,15H,11-14,16H2,(H,30,33).

What are the key properties of 3,6-dichloro-N-[4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]-1-benzothiophene-2-carboxamide?

3,6-dichloro-N-[4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]-1-benzothiophene-2-carboxamide has a molecular weight of 530.91 g/mol, XLogP of 7.44, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3,6-dichloro-N-[4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 5026183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).