N-[4-nitro-3-[(2-thiophen-2-ylquinoline-4-carbonyl)amino]phenyl]-2-thiophen-2-ylquinoline-4-carboxamide

C34H21N5O4S2 — CID 3584085

About N-[4-nitro-3-[(2-thiophen-2-ylquinoline-4-carbonyl)amino]phenyl]-2-thiophen-2-ylquinoline-4-carboxamide

N-[4-nitro-3-[(2-thiophen-2-ylquinoline-4-carbonyl)amino]phenyl]-2-thiophen-2-ylquinoline-4-carboxamide (PubChem CID 3584085) has the molecular formula C34H21N5O4S2 and a molecular weight of 627.71 g/mol. Its IUPAC name is N-[4-nitro-3-[(2-thiophen-2-ylquinoline-4-carbonyl)amino]phenyl]-2-thiophen-2-ylquinoline-4-carboxamide.

Molecular Properties

• Compound Name: N-[4-nitro-3-[(2-thiophen-2-ylquinoline-4-carbonyl)amino]phenyl]-2-thiophen-2-ylquinoline-4-carboxamide
• PubChem CID: 3584085
• Molecular Formula: C34H21N5O4S2
• Molecular Weight: 627.71 g/mol
• Exact Mass: 627.10
• IUPAC Name: N-[4-nitro-3-[(2-thiophen-2-ylquinoline-4-carbonyl)amino]phenyl]-2-thiophen-2-ylquinoline-4-carboxamide
• SMILES: O=C(Nc1ccc([N+](=O)[O-])c(NC(=O)c2cc(-c3cccs3)nc3ccccc23)c1)c1cc(-c2cccs2)nc2ccccc12
• InChI: InChI=1S/C34H21N5O4S2/c40-33(23-18-28(31-11-5-15-44-31)36-25-9-3-1-7-21(23)25)35-20-13-14-30(39(42)43)27(17-20)38-34(41)24-19-29(32-12-6-16-45-32)37-26-10-4-2-8-22(24)26/h1-19H,(H,35,40)(H,38,41)
• InChIKey: SUVQISKRZQYQLV-UHFFFAOYSA-N
• XLogP: 8.65
• TPSA: 127.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.71
LogP ≤ 5	8.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'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-[4-nitro-3-[(2-thiophen-2-ylquinoline-4-carbonyl)amino]phenyl]-2-thiophen-2-ylquinoline-4-carboxamide?

The IUPAC name of N-[4-nitro-3-[(2-thiophen-2-ylquinoline-4-carbonyl)amino]phenyl]-2-thiophen-2-ylquinoline-4-carboxamide (CID 3584085) is N-[4-nitro-3-[(2-thiophen-2-ylquinoline-4-carbonyl)amino]phenyl]-2-thiophen-2-ylquinoline-4-carboxamide.

What is the SMILES notation for N-[4-nitro-3-[(2-thiophen-2-ylquinoline-4-carbonyl)amino]phenyl]-2-thiophen-2-ylquinoline-4-carboxamide?

The canonical SMILES for N-[4-nitro-3-[(2-thiophen-2-ylquinoline-4-carbonyl)amino]phenyl]-2-thiophen-2-ylquinoline-4-carboxamide is O=C(Nc1ccc([N+](=O)[O-])c(NC(=O)c2cc(-c3cccs3)nc3ccccc23)c1)c1cc(-c2cccs2)nc2ccccc12.

What is the InChIKey of N-[4-nitro-3-[(2-thiophen-2-ylquinoline-4-carbonyl)amino]phenyl]-2-thiophen-2-ylquinoline-4-carboxamide?

The InChIKey is SUVQISKRZQYQLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H21N5O4S2/c40-33(23-18-28(31-11-5-15-44-31)36-25-9-3-1-7-21(23)25)35-20-13-14-30(39(42)43)27(17-20)38-34(41)24-19-29(32-12-6-16-45-32)37-26-10-4-2-8-22(24)26/h1-19H,(H,35,40)(H,38,41).

What are the key properties of N-[4-nitro-3-[(2-thiophen-2-ylquinoline-4-carbonyl)amino]phenyl]-2-thiophen-2-ylquinoline-4-carboxamide?

N-[4-nitro-3-[(2-thiophen-2-ylquinoline-4-carbonyl)amino]phenyl]-2-thiophen-2-ylquinoline-4-carboxamide has a molecular weight of 627.71 g/mol, XLogP of 8.65, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-nitro-3-[(2-thiophen-2-ylquinoline-4-carbonyl)amino]phenyl]-2-thiophen-2-ylquinoline-4-carboxamide is sourced from PubChem (CID 3584085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).