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

C21H11BrN4O3S3 — CID 71592356

IUPACN-[4-(5-bromothiophen-2-yl)-1,3-thiazol-2-yl]-2-(5-nitrothiophen-2-yl)quinoline-4-carboxamide
SMILESO=C(Nc1nc(-c2ccc(Br)s2)cs1)c1cc(-c2ccc([N+](=O)[O-])s2)nc2ccccc12
InChIInChI=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)
InChIKeyKDSJRUYAYMIYME-UHFFFAOYSA-N
MW543.45 g/mol
LogP7.07
Rot. Bonds5

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 NameN-[4-(5-bromothiophen-2-yl)-1,3-thiazol-2-yl]-2-(5-nitrothiophen-2-yl)quinoline-4-carboxamide
PubChem CID71592356
Molecular FormulaC21H11BrN4O3S3
Molecular Weight543.45 g/mol
Exact Mass541.92
IUPAC NameN-[4-(5-bromothiophen-2-yl)-1,3-thiazol-2-yl]-2-(5-nitrothiophen-2-yl)quinoline-4-carboxamide
SMILESO=C(Nc1nc(-c2ccc(Br)s2)cs1)c1cc(-c2ccc([N+](=O)[O-])s2)nc2ccccc12
InChIInChI=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)
InChIKeyKDSJRUYAYMIYME-UHFFFAOYSA-N
XLogP7.07
TPSA98.02 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.45
LogP ≤ 57.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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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).