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

C26H22N4O6S — CID 126389054

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

N-[(Z)-[3-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide (PubChem CID 126389054) has the molecular formula C26H22N4O6S and a molecular weight of 518.55 g/mol. Its IUPAC name is N-[(Z)-[3-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[(Z)-[3-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
• PubChem CID: 126389054
• Molecular Formula: C26H22N4O6S
• Molecular Weight: 518.55 g/mol
• Exact Mass: 518.13
• IUPAC Name: N-[(Z)-[3-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
• SMILES: COc1cc(/C=N\NC(=O)c2cc3cc([N+](=O)[O-])ccc3s2)ccc1OCC(=O)Nc1ccc(C)cc1
• InChI: InChI=1S/C26H22N4O6S/c1-16-3-6-19(7-4-16)28-25(31)15-36-21-9-5-17(11-22(21)35-2)14-27-29-26(32)24-13-18-12-20(30(33)34)8-10-23(18)37-24/h3-14H,15H2,1-2H3,(H,28,31)(H,29,32)/b27-14-
• InChIKey: CNQSZIPFNUSEEO-VYYCAZPPSA-N
• XLogP: 4.91
• TPSA: 132.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.55
LogP ≤ 5	4.91
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-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide?

The IUPAC name of N-[(Z)-[3-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide (CID 126389054) is N-[(Z)-[3-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide.

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

The canonical SMILES for N-[(Z)-[3-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide is COc1cc(/C=N\NC(=O)c2cc3cc([N+](=O)[O-])ccc3s2)ccc1OCC(=O)Nc1ccc(C)cc1.

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

The InChIKey is CNQSZIPFNUSEEO-VYYCAZPPSA-N. The full InChI is InChI=1S/C26H22N4O6S/c1-16-3-6-19(7-4-16)28-25(31)15-36-21-9-5-17(11-22(21)35-2)14-27-29-26(32)24-13-18-12-20(30(33)34)8-10-23(18)37-24/h3-14H,15H2,1-2H3,(H,28,31)(H,29,32)/b27-14-.

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

N-[(Z)-[3-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide has a molecular weight of 518.55 g/mol, XLogP of 4.91, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-[3-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 126389054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).