N-[4-(5-bromothiophen-2-yl)-1,3-thiazol-2-yl]-2-(5-nitrothiophen-2-yl)quinoline-4-carboxamide

C21H11BrN4O3S3 — CID 71592356

About N-[4-(5-bromothiophen-2-yl)-1,3-thiazol-2-yl]-2-(5-nitrothiophen-2-yl)quinoline-4-carboxamide

N-[4-(5-bromothiophen-2-yl)-1,3-thiazol-2-yl]-2-(5-nitrothiophen-2-yl)quinoline-4-carboxamide (PubChem CID 71592356) has the molecular formula C21H11BrN4O3S3 and a molecular weight of 543.45 g/mol. Its IUPAC name is N-[4-(5-bromothiophen-2-yl)-1,3-thiazol-2-yl]-2-(5-nitrothiophen-2-yl)quinoline-4-carboxamide.

Molecular Properties

• Compound Name: N-[4-(5-bromothiophen-2-yl)-1,3-thiazol-2-yl]-2-(5-nitrothiophen-2-yl)quinoline-4-carboxamide
• PubChem CID: 71592356
• Molecular Formula: C21H11BrN4O3S3
• Molecular Weight: 543.45 g/mol
• Exact Mass: 541.92
• IUPAC Name: N-[4-(5-bromothiophen-2-yl)-1,3-thiazol-2-yl]-2-(5-nitrothiophen-2-yl)quinoline-4-carboxamide
• SMILES: O=C(Nc1nc(-c2ccc(Br)s2)cs1)c1cc(-c2ccc([N+](=O)[O-])s2)nc2ccccc12
• InChI: InChI=1S/C21H11BrN4O3S3/c22-18-7-5-17(31-18)15-10-30-21(24-15)25-20(27)12-9-14(16-6-8-19(32-16)26(28)29)23-13-4-2-1-3-11(12)13/h1-10H,(H,24,25,27)
• InChIKey: KDSJRUYAYMIYME-UHFFFAOYSA-N
• XLogP: 7.07
• TPSA: 98.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.45
LogP ≤ 5	7.07
H-Bond Donors ≤ 5	1
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-(5-bromothiophen-2-yl)-1,3-thiazol-2-yl]-2-(5-nitrothiophen-2-yl)quinoline-4-carboxamide?

The IUPAC name of N-[4-(5-bromothiophen-2-yl)-1,3-thiazol-2-yl]-2-(5-nitrothiophen-2-yl)quinoline-4-carboxamide (CID 71592356) is N-[4-(5-bromothiophen-2-yl)-1,3-thiazol-2-yl]-2-(5-nitrothiophen-2-yl)quinoline-4-carboxamide.

What is the SMILES notation for N-[4-(5-bromothiophen-2-yl)-1,3-thiazol-2-yl]-2-(5-nitrothiophen-2-yl)quinoline-4-carboxamide?

The canonical SMILES for N-[4-(5-bromothiophen-2-yl)-1,3-thiazol-2-yl]-2-(5-nitrothiophen-2-yl)quinoline-4-carboxamide is O=C(Nc1nc(-c2ccc(Br)s2)cs1)c1cc(-c2ccc([N+](=O)[O-])s2)nc2ccccc12.

What is the InChIKey of N-[4-(5-bromothiophen-2-yl)-1,3-thiazol-2-yl]-2-(5-nitrothiophen-2-yl)quinoline-4-carboxamide?

The InChIKey is KDSJRUYAYMIYME-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H11BrN4O3S3/c22-18-7-5-17(31-18)15-10-30-21(24-15)25-20(27)12-9-14(16-6-8-19(32-16)26(28)29)23-13-4-2-1-3-11(12)13/h1-10H,(H,24,25,27).

What are the key properties of N-[4-(5-bromothiophen-2-yl)-1,3-thiazol-2-yl]-2-(5-nitrothiophen-2-yl)quinoline-4-carboxamide?

N-[4-(5-bromothiophen-2-yl)-1,3-thiazol-2-yl]-2-(5-nitrothiophen-2-yl)quinoline-4-carboxamide has a molecular weight of 543.45 g/mol, XLogP of 7.07, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(5-bromothiophen-2-yl)-1,3-thiazol-2-yl]-2-(5-nitrothiophen-2-yl)quinoline-4-carboxamide is sourced from PubChem (CID 71592356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).