N-[(Z)-[3-bromo-5-ethoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide

C27H23BrN4O6S — CID 126388938

About N-[(Z)-[3-bromo-5-ethoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide

N-[(Z)-[3-bromo-5-ethoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide (PubChem CID 126388938) has the molecular formula C27H23BrN4O6S and a molecular weight of 611.47 g/mol. Its IUPAC name is N-[(Z)-[3-bromo-5-ethoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[(Z)-[3-bromo-5-ethoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
• PubChem CID: 126388938
• Molecular Formula: C27H23BrN4O6S
• Molecular Weight: 611.47 g/mol
• Exact Mass: 610.05
• IUPAC Name: N-[(Z)-[3-bromo-5-ethoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
• SMILES: CCOc1cc(/C=N\NC(=O)c2cc3cc([N+](=O)[O-])ccc3s2)cc(Br)c1OCC(=O)Nc1ccc(C)cc1
• InChI: InChI=1S/C27H23BrN4O6S/c1-3-37-22-11-17(10-21(28)26(22)38-15-25(33)30-19-6-4-16(2)5-7-19)14-29-31-27(34)24-13-18-12-20(32(35)36)8-9-23(18)39-24/h4-14H,3,15H2,1-2H3,(H,30,33)(H,31,34)/b29-14-
• InChIKey: BRRQMWOYBQMZFR-NUJZUDFISA-N
• XLogP: 6.06
• TPSA: 132.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.47
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', '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 N-[(Z)-[3-bromo-5-ethoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide?

The IUPAC name of N-[(Z)-[3-bromo-5-ethoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide (CID 126388938) is N-[(Z)-[3-bromo-5-ethoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide.

What is the SMILES notation for N-[(Z)-[3-bromo-5-ethoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide?

The canonical SMILES for N-[(Z)-[3-bromo-5-ethoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide is CCOc1cc(/C=N\NC(=O)c2cc3cc([N+](=O)[O-])ccc3s2)cc(Br)c1OCC(=O)Nc1ccc(C)cc1.

What is the InChIKey of N-[(Z)-[3-bromo-5-ethoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide?

The InChIKey is BRRQMWOYBQMZFR-NUJZUDFISA-N. The full InChI is InChI=1S/C27H23BrN4O6S/c1-3-37-22-11-17(10-21(28)26(22)38-15-25(33)30-19-6-4-16(2)5-7-19)14-29-31-27(34)24-13-18-12-20(32(35)36)8-9-23(18)39-24/h4-14H,3,15H2,1-2H3,(H,30,33)(H,31,34)/b29-14-.

What are the key properties of N-[(Z)-[3-bromo-5-ethoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide?

N-[(Z)-[3-bromo-5-ethoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide has a molecular weight of 611.47 g/mol, XLogP of 6.06, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-[3-bromo-5-ethoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 126388938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).