ethyl 5-[(3,5-dinitrobenzoyl)amino]-3-methylthiophene-2-carboxylate

C15H13N3O7S — CID 55331730

IUPACethyl 5-[(3,5-dinitrobenzoyl)amino]-3-methylthiophene-2-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)cc1C
InChIInChI=1S/C15H13N3O7S/c1-3-25-15(20)13-8(2)4-12(26-13)16-14(19)9-5-10(17(21)22)7-11(6-9)18(23)24/h4-7H,3H2,1-2H3,(H,16,19)
InChIKeyJLHQUKBNTLGIGX-UHFFFAOYSA-N
MW379.35 g/mol
LogP3.30
Rot. Bonds6

About ethyl 5-[(3,5-dinitrobenzoyl)amino]-3-methylthiophene-2-carboxylate

ethyl 5-[(3,5-dinitrobenzoyl)amino]-3-methylthiophene-2-carboxylate (PubChem CID 55331730) has the molecular formula C15H13N3O7S and a molecular weight of 379.35 g/mol. Its IUPAC name is ethyl 5-[(3,5-dinitrobenzoyl)amino]-3-methylthiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(3,5-dinitrobenzoyl)amino]-3-methylthiophene-2-carboxylate
PubChem CID55331730
Molecular FormulaC15H13N3O7S
Molecular Weight379.35 g/mol
Exact Mass379.05
IUPAC Nameethyl 5-[(3,5-dinitrobenzoyl)amino]-3-methylthiophene-2-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)cc1C
InChIInChI=1S/C15H13N3O7S/c1-3-25-15(20)13-8(2)4-12(26-13)16-14(19)9-5-10(17(21)22)7-11(6-9)18(23)24/h4-7H,3H2,1-2H3,(H,16,19)
InChIKeyJLHQUKBNTLGIGX-UHFFFAOYSA-N
XLogP3.30
TPSA141.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.35
LogP ≤ 53.30
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'}

Analyze ethyl 5-[(3,5-dinitrobenzoyl)amino]-3-methylthiophene-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 3-methyl-5-(thiophene-3-carbonylamino)thiophene-2-carboxylate
CID 43406104
ethyl 5-[[4-(2-methoxyethylamino)-3-nitrobenzoyl]amino]-3-methylthiophene-2-carboxylate
CID 55394027
ethyl 5-[(3,4-dichlorobenzoyl)amino]-3-methylthiophene-2-carboxylate
CID 7942302
ethyl 3-methyl-5-[(4-propan-2-ylbenzoyl)amino]thiophene-2-carboxylate
CID 2353845
ethyl 5-(methoxycarbonylamino)-3-methylthiophene-2-carboxylate
CID 43623989
ethyl 2-[(3,5-dinitrobenzoyl)amino]-4-methyl-5-(pyrrolidine-1-carbonyl)thiophene-3-carboxylate
CID 17061995
ethyl 5-[[4-(difluoromethoxy)benzoyl]amino]-3-methylthiophene-2-carboxylate
CID 4813440
ethyl 5-[[2-[2-[(5-ethoxycarbonyl-4-methylthiophen-2-yl)amino]-2-oxoethoxy]acetyl]amino]-3-methylthiophene-2-carboxylate
CID 16832326
ethyl 3-(ethoxycarbamoyl)-5-nitrobenzoate
CID 46536445
ethyl 5-[(6-methoxypyridine-3-carbonyl)amino]-3-methylthiophene-2-carboxylate
CID 134015968
ethyl 3-methyl-5-[[2-(1-methyltetrazol-5-yl)sulfanyl-5-nitrobenzoyl]amino]thiophene-2-carboxylate
CID 2120494
ethyl 3-methyl-5-[(4-methylthiadiazole-5-carbonyl)amino]thiophene-2-carboxylate
CID 43406418

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(3,5-dinitrobenzoyl)amino]-3-methylthiophene-2-carboxylate?
The IUPAC name of ethyl 5-[(3,5-dinitrobenzoyl)amino]-3-methylthiophene-2-carboxylate (CID 55331730) is ethyl 5-[(3,5-dinitrobenzoyl)amino]-3-methylthiophene-2-carboxylate.
What is the SMILES notation for ethyl 5-[(3,5-dinitrobenzoyl)amino]-3-methylthiophene-2-carboxylate?
The canonical SMILES for ethyl 5-[(3,5-dinitrobenzoyl)amino]-3-methylthiophene-2-carboxylate is CCOC(=O)c1sc(NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)cc1C.
What is the InChIKey of ethyl 5-[(3,5-dinitrobenzoyl)amino]-3-methylthiophene-2-carboxylate?
The InChIKey is JLHQUKBNTLGIGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O7S/c1-3-25-15(20)13-8(2)4-12(26-13)16-14(19)9-5-10(17(21)22)7-11(6-9)18(23)24/h4-7H,3H2,1-2H3,(H,16,19).
What are the key properties of ethyl 5-[(3,5-dinitrobenzoyl)amino]-3-methylthiophene-2-carboxylate?
ethyl 5-[(3,5-dinitrobenzoyl)amino]-3-methylthiophene-2-carboxylate has a molecular weight of 379.35 g/mol, XLogP of 3.30, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(3,5-dinitrobenzoyl)amino]-3-methylthiophene-2-carboxylate is sourced from PubChem (CID 55331730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).