[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 5-(furan-2-carbonylamino)thiophene-2-carboxylate

C19H15N3O7S — CID 31218911

IUPAC[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 5-(furan-2-carbonylamino)thiophene-2-carboxylate
SMILESCc1ccc(NC(=O)COC(=O)c2ccc(NC(=O)c3ccco3)s2)cc1[N+](=O)[O-]
InChIInChI=1S/C19H15N3O7S/c1-11-4-5-12(9-13(11)22(26)27)20-16(23)10-29-19(25)15-6-7-17(30-15)21-18(24)14-3-2-8-28-14/h2-9H,10H2,1H3,(H,20,23)(H,21,24)
InChIKeyIFLYUFJILWXPJT-UHFFFAOYSA-N
MW429.41 g/mol
LogP3.61
Rot. Bonds7

About [2-(4-methyl-3-nitroanilino)-2-oxoethyl] 5-(furan-2-carbonylamino)thiophene-2-carboxylate

[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 5-(furan-2-carbonylamino)thiophene-2-carboxylate (PubChem CID 31218911) has the molecular formula C19H15N3O7S and a molecular weight of 429.41 g/mol. Its IUPAC name is [2-(4-methyl-3-nitroanilino)-2-oxoethyl] 5-(furan-2-carbonylamino)thiophene-2-carboxylate.

Molecular Properties

Compound Name[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 5-(furan-2-carbonylamino)thiophene-2-carboxylate
PubChem CID31218911
Molecular FormulaC19H15N3O7S
Molecular Weight429.41 g/mol
Exact Mass429.06
IUPAC Name[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 5-(furan-2-carbonylamino)thiophene-2-carboxylate
SMILESCc1ccc(NC(=O)COC(=O)c2ccc(NC(=O)c3ccco3)s2)cc1[N+](=O)[O-]
InChIInChI=1S/C19H15N3O7S/c1-11-4-5-12(9-13(11)22(26)27)20-16(23)10-29-19(25)15-6-7-17(30-15)21-18(24)14-3-2-8-28-14/h2-9H,10H2,1H3,(H,20,23)(H,21,24)
InChIKeyIFLYUFJILWXPJT-UHFFFAOYSA-N
XLogP3.61
TPSA140.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.41
LogP ≤ 53.61
H-Bond Donors ≤ 52
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'}

Analyze [2-(4-methyl-3-nitroanilino)-2-oxoethyl] 5-(furan-2-carbonylamino)thiophene-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

[2-(4-methyl-3-nitroanilino)-2-oxoethyl] (2R)-2-(furan-2-carbonylamino)propanoate
CID 2110544
[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 2-(furan-2-carbonylamino)-3-phenylpropanoate
CID 55316617
[2-(3-methylbutylamino)-2-oxoethyl] 5-(furan-2-carbonylamino)thiophene-2-carboxylate
CID 18149797
[2-(2-methylpropylamino)-2-oxoethyl] 5-(furan-2-carbonylamino)thiophene-2-carboxylate
CID 18149801
[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] furan-2-carboxylate
CID 2715186
[2-(3,4-dimethylanilino)-2-oxoethyl] 5-nitrothiophene-2-carboxylate
CID 2613523
[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 4-methylbenzoate
CID 2506662
N-[2-[(4-methyl-3-nitrophenyl)carbamoyl]phenyl]furan-2-carboxamide
CID 39887582
[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 5-(furan-2-carbonylamino)thiophene-2-carboxylate
CID 31219335
[2-(furan-2-carbonylamino)-2-oxoethyl] 5-nitrothiophene-2-carboxylate
CID 24557715
[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 4-nitrobenzoate
CID 2502226
[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 2,5-dimethylbenzoate
CID 2520076

Frequently Asked Questions

What is the IUPAC name of [2-(4-methyl-3-nitroanilino)-2-oxoethyl] 5-(furan-2-carbonylamino)thiophene-2-carboxylate?
The IUPAC name of [2-(4-methyl-3-nitroanilino)-2-oxoethyl] 5-(furan-2-carbonylamino)thiophene-2-carboxylate (CID 31218911) is [2-(4-methyl-3-nitroanilino)-2-oxoethyl] 5-(furan-2-carbonylamino)thiophene-2-carboxylate.
What is the SMILES notation for [2-(4-methyl-3-nitroanilino)-2-oxoethyl] 5-(furan-2-carbonylamino)thiophene-2-carboxylate?
The canonical SMILES for [2-(4-methyl-3-nitroanilino)-2-oxoethyl] 5-(furan-2-carbonylamino)thiophene-2-carboxylate is Cc1ccc(NC(=O)COC(=O)c2ccc(NC(=O)c3ccco3)s2)cc1[N+](=O)[O-].
What is the InChIKey of [2-(4-methyl-3-nitroanilino)-2-oxoethyl] 5-(furan-2-carbonylamino)thiophene-2-carboxylate?
The InChIKey is IFLYUFJILWXPJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N3O7S/c1-11-4-5-12(9-13(11)22(26)27)20-16(23)10-29-19(25)15-6-7-17(30-15)21-18(24)14-3-2-8-28-14/h2-9H,10H2,1H3,(H,20,23)(H,21,24).
What are the key properties of [2-(4-methyl-3-nitroanilino)-2-oxoethyl] 5-(furan-2-carbonylamino)thiophene-2-carboxylate?
[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 5-(furan-2-carbonylamino)thiophene-2-carboxylate has a molecular weight of 429.41 g/mol, XLogP of 3.61, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methyl-3-nitroanilino)-2-oxoethyl] 5-(furan-2-carbonylamino)thiophene-2-carboxylate is sourced from PubChem (CID 31218911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).