(3-methylquinoxalin-2-yl)methyl 5-nitrothiophene-2-carboxylate

C15H11N3O4S — CID 18079292

IUPAC(3-methylquinoxalin-2-yl)methyl 5-nitrothiophene-2-carboxylate
SMILESCc1nc2ccccc2nc1COC(=O)c1ccc([N+](=O)[O-])s1
InChIInChI=1S/C15H11N3O4S/c1-9-12(17-11-5-3-2-4-10(11)16-9)8-22-15(19)13-6-7-14(23-13)18(20)21/h2-7H,8H2,1H3
InChIKeyIDIAUPJLZMWYRD-UHFFFAOYSA-N
MW329.34 g/mol
LogP3.26
Rot. Bonds4

About (3-methylquinoxalin-2-yl)methyl 5-nitrothiophene-2-carboxylate

(3-methylquinoxalin-2-yl)methyl 5-nitrothiophene-2-carboxylate (PubChem CID 18079292) has the molecular formula C15H11N3O4S and a molecular weight of 329.34 g/mol. Its IUPAC name is (3-methylquinoxalin-2-yl)methyl 5-nitrothiophene-2-carboxylate.

Molecular Properties

Compound Name(3-methylquinoxalin-2-yl)methyl 5-nitrothiophene-2-carboxylate
PubChem CID18079292
Molecular FormulaC15H11N3O4S
Molecular Weight329.34 g/mol
Exact Mass329.05
IUPAC Name(3-methylquinoxalin-2-yl)methyl 5-nitrothiophene-2-carboxylate
SMILESCc1nc2ccccc2nc1COC(=O)c1ccc([N+](=O)[O-])s1
InChIInChI=1S/C15H11N3O4S/c1-9-12(17-11-5-3-2-4-10(11)16-9)8-22-15(19)13-6-7-14(23-13)18(20)21/h2-7H,8H2,1H3
InChIKeyIDIAUPJLZMWYRD-UHFFFAOYSA-N
XLogP3.26
TPSA95.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.34
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (3-methylquinoxalin-2-yl)methyl 5-nitrothiophene-2-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

ethyl 4-methyl-2-[(5-nitrothiophene-2-carbonyl)oxymethyl]quinoline-3-carboxylate
CID 9364415
bis[(3-methylquinoxalin-2-yl)methyl] pyridine-2,6-dicarboxylate
CID 46795021
(2-chlorophenyl)methyl 5-nitrothiophene-2-carboxylate
CID 2613480
(3-methylquinoxalin-2-yl)methyl 2-methylbenzoate
CID 18079246
(3-methylquinoxalin-2-yl)methyl 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 18192272
[(E)-but-2-enyl] 5-nitrothiophene-2-carboxylate
CID 55476064
(3-methylquinoxalin-2-yl)methyl 3,4-difluorobenzoate
CID 18194516
(3-methylquinoxalin-2-yl)methyl 3-methyl-1,2-oxazole-5-carboxylate
CID 18199693
(3-methylquinoxalin-2-yl)methyl 2-hydroxy-5-methylbenzoate
CID 18199245
[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 5-nitrothiophene-2-carboxylate
CID 9364416
(2,6-dimethylphenyl) 5-nitrothiophene-2-carboxylate
CID 8765772
[4-[(4-methoxyphenyl)carbamoyl]phenyl]methyl 5-nitrothiophene-2-carboxylate
CID 24557713

Frequently Asked Questions

What is the IUPAC name of (3-methylquinoxalin-2-yl)methyl 5-nitrothiophene-2-carboxylate?
The IUPAC name of (3-methylquinoxalin-2-yl)methyl 5-nitrothiophene-2-carboxylate (CID 18079292) is (3-methylquinoxalin-2-yl)methyl 5-nitrothiophene-2-carboxylate.
What is the SMILES notation for (3-methylquinoxalin-2-yl)methyl 5-nitrothiophene-2-carboxylate?
The canonical SMILES for (3-methylquinoxalin-2-yl)methyl 5-nitrothiophene-2-carboxylate is Cc1nc2ccccc2nc1COC(=O)c1ccc([N+](=O)[O-])s1.
What is the InChIKey of (3-methylquinoxalin-2-yl)methyl 5-nitrothiophene-2-carboxylate?
The InChIKey is IDIAUPJLZMWYRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N3O4S/c1-9-12(17-11-5-3-2-4-10(11)16-9)8-22-15(19)13-6-7-14(23-13)18(20)21/h2-7H,8H2,1H3.
What are the key properties of (3-methylquinoxalin-2-yl)methyl 5-nitrothiophene-2-carboxylate?
(3-methylquinoxalin-2-yl)methyl 5-nitrothiophene-2-carboxylate has a molecular weight of 329.34 g/mol, XLogP of 3.26, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylquinoxalin-2-yl)methyl 5-nitrothiophene-2-carboxylate is sourced from PubChem (CID 18079292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).