1-(4-nitrophenyl)-2-quinolin-2-ylsulfanylethanone;hydrobromide

C17H13BrN2O3S — CID 3077593

IUPAC1-(4-nitrophenyl)-2-quinolin-2-ylsulfanylethanone;hydrobromide
SMILESBr.O=C(CSc1ccc2ccccc2n1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H12N2O3S.BrH/c20-16(13-5-8-14(9-6-13)19(21)22)11-23-17-10-7-12-3-1-2-4-15(12)18-17;/h1-10H,11H2;1H
InChIKeyVJDMCRQDYCTCJS-UHFFFAOYSA-N
MW405.27 g/mol
LogP4.70
Rot. Bonds5

About 1-(4-nitrophenyl)-2-quinolin-2-ylsulfanylethanone;hydrobromide

1-(4-nitrophenyl)-2-quinolin-2-ylsulfanylethanone;hydrobromide (PubChem CID 3077593) has the molecular formula C17H13BrN2O3S and a molecular weight of 405.27 g/mol. Its IUPAC name is 1-(4-nitrophenyl)-2-quinolin-2-ylsulfanylethanone;hydrobromide.

Molecular Properties

Compound Name1-(4-nitrophenyl)-2-quinolin-2-ylsulfanylethanone;hydrobromide
PubChem CID3077593
Molecular FormulaC17H13BrN2O3S
Molecular Weight405.27 g/mol
Exact Mass403.98
IUPAC Name1-(4-nitrophenyl)-2-quinolin-2-ylsulfanylethanone;hydrobromide
SMILESBr.O=C(CSc1ccc2ccccc2n1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H12N2O3S.BrH/c20-16(13-5-8-14(9-6-13)19(21)22)11-23-17-10-7-12-3-1-2-4-15(12)18-17;/h1-10H,11H2;1H
InChIKeyVJDMCRQDYCTCJS-UHFFFAOYSA-N
XLogP4.70
TPSA73.10 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.27
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-(4-nitrophenyl)-2-quinolin-2-ylsulfanylethanone;hydrobromide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(4-nitrophenyl)-2-quinolin-2-ylsulfanylethanone;hydrobromide?
The IUPAC name of 1-(4-nitrophenyl)-2-quinolin-2-ylsulfanylethanone;hydrobromide (CID 3077593) is 1-(4-nitrophenyl)-2-quinolin-2-ylsulfanylethanone;hydrobromide.
What is the SMILES notation for 1-(4-nitrophenyl)-2-quinolin-2-ylsulfanylethanone;hydrobromide?
The canonical SMILES for 1-(4-nitrophenyl)-2-quinolin-2-ylsulfanylethanone;hydrobromide is Br.O=C(CSc1ccc2ccccc2n1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-(4-nitrophenyl)-2-quinolin-2-ylsulfanylethanone;hydrobromide?
The InChIKey is VJDMCRQDYCTCJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N2O3S.BrH/c20-16(13-5-8-14(9-6-13)19(21)22)11-23-17-10-7-12-3-1-2-4-15(12)18-17;/h1-10H,11H2;1H.
What are the key properties of 1-(4-nitrophenyl)-2-quinolin-2-ylsulfanylethanone;hydrobromide?
1-(4-nitrophenyl)-2-quinolin-2-ylsulfanylethanone;hydrobromide has a molecular weight of 405.27 g/mol, XLogP of 4.70, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-nitrophenyl)-2-quinolin-2-ylsulfanylethanone;hydrobromide is sourced from PubChem (CID 3077593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).