ethyl 2-[[2-(2-hydroxy-5-nitrobenzoyl)oxyacetyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate

C19H19N3O9S — CID 47085000

IUPACethyl 2-[[2-(2-hydroxy-5-nitrobenzoyl)oxyacetyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)COC(=O)c2cc([N+](=O)[O-])ccc2O)sc(C(=O)NC)c1C
InChIInChI=1S/C19H19N3O9S/c1-4-30-19(27)14-9(2)15(16(25)20-3)32-17(14)21-13(24)8-31-18(26)11-7-10(22(28)29)5-6-12(11)23/h5-7,23H,4,8H2,1-3H3,(H,20,25)(H,21,24)
InChIKeyXOGWKYAFCXXTCI-UHFFFAOYSA-N
MW465.44 g/mol
LogP2.00
Rot. Bonds8

About ethyl 2-[[2-(2-hydroxy-5-nitrobenzoyl)oxyacetyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate

ethyl 2-[[2-(2-hydroxy-5-nitrobenzoyl)oxyacetyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate (PubChem CID 47085000) has the molecular formula C19H19N3O9S and a molecular weight of 465.44 g/mol. Its IUPAC name is ethyl 2-[[2-(2-hydroxy-5-nitrobenzoyl)oxyacetyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-(2-hydroxy-5-nitrobenzoyl)oxyacetyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate
PubChem CID47085000
Molecular FormulaC19H19N3O9S
Molecular Weight465.44 g/mol
Exact Mass465.08
IUPAC Nameethyl 2-[[2-(2-hydroxy-5-nitrobenzoyl)oxyacetyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)COC(=O)c2cc([N+](=O)[O-])ccc2O)sc(C(=O)NC)c1C
InChIInChI=1S/C19H19N3O9S/c1-4-30-19(27)14-9(2)15(16(25)20-3)32-17(14)21-13(24)8-31-18(26)11-7-10(22(28)29)5-6-12(11)23/h5-7,23H,4,8H2,1-3H3,(H,20,25)(H,21,24)
InChIKeyXOGWKYAFCXXTCI-UHFFFAOYSA-N
XLogP2.00
TPSA174.17 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.44
LogP ≤ 52.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze ethyl 2-[[2-(2-hydroxy-5-nitrobenzoyl)oxyacetyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-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-5-(methylcarbamoyl)-2-[[2-(3-nitroanilino)acetyl]amino]thiophene-3-carboxylate
CID 26506129
[2-[[3-ethoxycarbonyl-4-methyl-5-(methylcarbamoyl)thiophen-2-yl]amino]-2-oxoethyl] 5-nitrofuran-2-carboxylate
CID 2637592
ethyl 2-[[2-(4-hydroxybenzoyl)oxyacetyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate
CID 2558628
diethyl 5-[[2-(2-hydroxybenzoyl)oxyacetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 2629623
[2-[[3-ethoxycarbonyl-4-methyl-5-(methylcarbamoyl)thiophen-2-yl]amino]-2-oxoethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate
CID 3882674
ethyl 4-methyl-5-(methylcarbamoyl)-2-[(2-methyl-3-nitrobenzoyl)amino]thiophene-3-carboxylate
CID 18102561
[2-[[3-ethoxycarbonyl-4-methyl-5-(methylcarbamoyl)thiophen-2-yl]amino]-2-oxoethyl] 7-fluoro-2-methylquinoline-3-carboxylate
CID 46670633
ethyl 5-carbamoyl-2-[(2,4-dinitrobenzoyl)amino]-4-methylthiophene-3-carboxylate
CID 3587276
ethyl 4-methyl-5-(methylcarbamoyl)-2-[(2-phenoxyacetyl)amino]thiophene-3-carboxylate
CID 7818194
ethyl 2-[[2-(4-cyanophenoxy)acetyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate
CID 7818652
ethyl 4-methyl-5-(methylcarbamoyl)-2-[[2-[(1R,2S)-2-methylcyclopropanecarbonyl]oxyacetyl]amino]thiophene-3-carboxylate
CID 7777856
ethyl 4-methyl-5-(methylcarbamoyl)-2-[[2-[(E)-pent-2-enoyl]oxyacetyl]amino]thiophene-3-carboxylate
CID 8673349

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-(2-hydroxy-5-nitrobenzoyl)oxyacetyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[2-(2-hydroxy-5-nitrobenzoyl)oxyacetyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate (CID 47085000) is ethyl 2-[[2-(2-hydroxy-5-nitrobenzoyl)oxyacetyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[2-(2-hydroxy-5-nitrobenzoyl)oxyacetyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[2-(2-hydroxy-5-nitrobenzoyl)oxyacetyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)COC(=O)c2cc([N+](=O)[O-])ccc2O)sc(C(=O)NC)c1C.
What is the InChIKey of ethyl 2-[[2-(2-hydroxy-5-nitrobenzoyl)oxyacetyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate?
The InChIKey is XOGWKYAFCXXTCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O9S/c1-4-30-19(27)14-9(2)15(16(25)20-3)32-17(14)21-13(24)8-31-18(26)11-7-10(22(28)29)5-6-12(11)23/h5-7,23H,4,8H2,1-3H3,(H,20,25)(H,21,24).
What are the key properties of ethyl 2-[[2-(2-hydroxy-5-nitrobenzoyl)oxyacetyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate?
ethyl 2-[[2-(2-hydroxy-5-nitrobenzoyl)oxyacetyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate has a molecular weight of 465.44 g/mol, XLogP of 2.00, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-(2-hydroxy-5-nitrobenzoyl)oxyacetyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate is sourced from PubChem (CID 47085000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).