3-chloro-N-[4-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]-7-nitro-1-benzothiophene-2-carboxamide

C27H23ClN4O4S — CID 17099133

About 3-chloro-N-[4-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]-7-nitro-1-benzothiophene-2-carboxamide

3-chloro-N-[4-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]-7-nitro-1-benzothiophene-2-carboxamide (PubChem CID 17099133) has the molecular formula C27H23ClN4O4S and a molecular weight of 535.03 g/mol. Its IUPAC name is 3-chloro-N-[4-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]-7-nitro-1-benzothiophene-2-carboxamide.

Molecular Properties

• Compound Name: 3-chloro-N-[4-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]-7-nitro-1-benzothiophene-2-carboxamide
• PubChem CID: 17099133
• Molecular Formula: C27H23ClN4O4S
• Molecular Weight: 535.03 g/mol
• Exact Mass: 534.11
• IUPAC Name: 3-chloro-N-[4-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]-7-nitro-1-benzothiophene-2-carboxamide
• SMILES: Cc1ccc(C(=O)N2CCN(c3ccc(NC(=O)c4sc5c([N+](=O)[O-])cccc5c4Cl)cc3)CC2)cc1
• InChI: InChI=1S/C27H23ClN4O4S/c1-17-5-7-18(8-6-17)27(34)31-15-13-30(14-16-31)20-11-9-19(10-12-20)29-26(33)25-23(28)21-3-2-4-22(32(35)36)24(21)37-25/h2-12H,13-16H2,1H3,(H,29,33)
• InChIKey: JTWOKAHCDWFWAX-UHFFFAOYSA-N
• XLogP: 5.99
• TPSA: 95.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.03
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[4-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]-7-nitro-1-benzothiophene-2-carboxamide?

The IUPAC name of 3-chloro-N-[4-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]-7-nitro-1-benzothiophene-2-carboxamide (CID 17099133) is 3-chloro-N-[4-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]-7-nitro-1-benzothiophene-2-carboxamide.

What is the SMILES notation for 3-chloro-N-[4-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]-7-nitro-1-benzothiophene-2-carboxamide?

The canonical SMILES for 3-chloro-N-[4-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]-7-nitro-1-benzothiophene-2-carboxamide is Cc1ccc(C(=O)N2CCN(c3ccc(NC(=O)c4sc5c([N+](=O)[O-])cccc5c4Cl)cc3)CC2)cc1.

What is the InChIKey of 3-chloro-N-[4-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]-7-nitro-1-benzothiophene-2-carboxamide?

The InChIKey is JTWOKAHCDWFWAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23ClN4O4S/c1-17-5-7-18(8-6-17)27(34)31-15-13-30(14-16-31)20-11-9-19(10-12-20)29-26(33)25-23(28)21-3-2-4-22(32(35)36)24(21)37-25/h2-12H,13-16H2,1H3,(H,29,33).

What are the key properties of 3-chloro-N-[4-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]-7-nitro-1-benzothiophene-2-carboxamide?

3-chloro-N-[4-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]-7-nitro-1-benzothiophene-2-carboxamide has a molecular weight of 535.03 g/mol, XLogP of 5.99, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-N-[4-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]-7-nitro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 17099133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).