N-[(2,5-dimethyl-1-quinolin-6-ylpyrrol-3-yl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide

C25H19N5O3S — CID 4996342

About N-[(2,5-dimethyl-1-quinolin-6-ylpyrrol-3-yl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide

N-[(2,5-dimethyl-1-quinolin-6-ylpyrrol-3-yl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide (PubChem CID 4996342) has the molecular formula C25H19N5O3S and a molecular weight of 469.53 g/mol. Its IUPAC name is N-[(2,5-dimethyl-1-quinolin-6-ylpyrrol-3-yl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[(2,5-dimethyl-1-quinolin-6-ylpyrrol-3-yl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
• PubChem CID: 4996342
• Molecular Formula: C25H19N5O3S
• Molecular Weight: 469.53 g/mol
• Exact Mass: 469.12
• IUPAC Name: N-[(2,5-dimethyl-1-quinolin-6-ylpyrrol-3-yl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
• SMILES: Cc1cc(C=NNC(=O)c2cc3cc([N+](=O)[O-])ccc3s2)c(C)n1-c1ccc2ncccc2c1
• InChI: InChI=1S/C25H19N5O3S/c1-15-10-19(16(2)29(15)20-5-7-22-17(11-20)4-3-9-26-22)14-27-28-25(31)24-13-18-12-21(30(32)33)6-8-23(18)34-24/h3-14H,1-2H3,(H,28,31)
• InChIKey: MJSQRXGTDPAMLB-UHFFFAOYSA-N
• XLogP: 5.53
• TPSA: 102.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.53
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'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-[(2,5-dimethyl-1-quinolin-6-ylpyrrol-3-yl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide?

The IUPAC name of N-[(2,5-dimethyl-1-quinolin-6-ylpyrrol-3-yl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide (CID 4996342) is N-[(2,5-dimethyl-1-quinolin-6-ylpyrrol-3-yl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide.

What is the SMILES notation for N-[(2,5-dimethyl-1-quinolin-6-ylpyrrol-3-yl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide?

The canonical SMILES for N-[(2,5-dimethyl-1-quinolin-6-ylpyrrol-3-yl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide is Cc1cc(C=NNC(=O)c2cc3cc([N+](=O)[O-])ccc3s2)c(C)n1-c1ccc2ncccc2c1.

What is the InChIKey of N-[(2,5-dimethyl-1-quinolin-6-ylpyrrol-3-yl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide?

The InChIKey is MJSQRXGTDPAMLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19N5O3S/c1-15-10-19(16(2)29(15)20-5-7-22-17(11-20)4-3-9-26-22)14-27-28-25(31)24-13-18-12-21(30(32)33)6-8-23(18)34-24/h3-14H,1-2H3,(H,28,31).

What are the key properties of N-[(2,5-dimethyl-1-quinolin-6-ylpyrrol-3-yl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide?

N-[(2,5-dimethyl-1-quinolin-6-ylpyrrol-3-yl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide has a molecular weight of 469.53 g/mol, XLogP of 5.53, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2,5-dimethyl-1-quinolin-6-ylpyrrol-3-yl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 4996342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).