3,4,6-trichloro-N-[(Z)-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylideneamino]-1-benzothiophene-2-carboxamide

C25H14Cl4N4OS — CID 98334737

About 3,4,6-trichloro-N-[(Z)-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylideneamino]-1-benzothiophene-2-carboxamide

3,4,6-trichloro-N-[(Z)-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylideneamino]-1-benzothiophene-2-carboxamide (PubChem CID 98334737) has the molecular formula C25H14Cl4N4OS and a molecular weight of 560.29 g/mol. Its IUPAC name is 3,4,6-trichloro-N-[(Z)-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylideneamino]-1-benzothiophene-2-carboxamide.

Molecular Properties

• Compound Name: 3,4,6-trichloro-N-[(Z)-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylideneamino]-1-benzothiophene-2-carboxamide
• PubChem CID: 98334737
• Molecular Formula: C25H14Cl4N4OS
• Molecular Weight: 560.29 g/mol
• Exact Mass: 557.96
• IUPAC Name: 3,4,6-trichloro-N-[(Z)-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylideneamino]-1-benzothiophene-2-carboxamide
• SMILES: O=C(N/N=C\c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1)c1sc2cc(Cl)cc(Cl)c2c1Cl
• InChI: InChI=1S/C25H14Cl4N4OS/c26-16-8-6-14(7-9-16)23-15(13-33(32-23)18-4-2-1-3-5-18)12-30-31-25(34)24-22(29)21-19(28)10-17(27)11-20(21)35-24/h1-13H,(H,31,34)/b30-12-
• InChIKey: JFQXGOKVLZQNOG-FTCYSYDXSA-N
• XLogP: 8.13
• TPSA: 59.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.29
LogP ≤ 5	8.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3,4,6-trichloro-N-[(Z)-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylideneamino]-1-benzothiophene-2-carboxamide?

The IUPAC name of 3,4,6-trichloro-N-[(Z)-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylideneamino]-1-benzothiophene-2-carboxamide (CID 98334737) is 3,4,6-trichloro-N-[(Z)-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylideneamino]-1-benzothiophene-2-carboxamide.

What is the SMILES notation for 3,4,6-trichloro-N-[(Z)-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylideneamino]-1-benzothiophene-2-carboxamide?

The canonical SMILES for 3,4,6-trichloro-N-[(Z)-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylideneamino]-1-benzothiophene-2-carboxamide is O=C(N/N=C\c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1)c1sc2cc(Cl)cc(Cl)c2c1Cl.

What is the InChIKey of 3,4,6-trichloro-N-[(Z)-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylideneamino]-1-benzothiophene-2-carboxamide?

The InChIKey is JFQXGOKVLZQNOG-FTCYSYDXSA-N. The full InChI is InChI=1S/C25H14Cl4N4OS/c26-16-8-6-14(7-9-16)23-15(13-33(32-23)18-4-2-1-3-5-18)12-30-31-25(34)24-22(29)21-19(28)10-17(27)11-20(21)35-24/h1-13H,(H,31,34)/b30-12-.

What are the key properties of 3,4,6-trichloro-N-[(Z)-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylideneamino]-1-benzothiophene-2-carboxamide?

3,4,6-trichloro-N-[(Z)-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylideneamino]-1-benzothiophene-2-carboxamide has a molecular weight of 560.29 g/mol, XLogP of 8.13, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3,4,6-trichloro-N-[(Z)-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylideneamino]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 98334737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).