ethyl 2-[[2-(2-methyl-3-nitrobenzoyl)oxyacetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate

C24H22N2O7S — CID 23991386

IUPACethyl 2-[[2-(2-methyl-3-nitrobenzoyl)oxyacetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(C)cc2)csc1NC(=O)COC(=O)c1cccc([N+](=O)[O-])c1C
InChIInChI=1S/C24H22N2O7S/c1-4-32-24(29)21-18(16-10-8-14(2)9-11-16)13-34-22(21)25-20(27)12-33-23(28)17-6-5-7-19(15(17)3)26(30)31/h5-11,13H,4,12H2,1-3H3,(H,25,27)
InChIKeyVKGNTKZNCIUTTP-UHFFFAOYSA-N
MW482.51 g/mol
LogP4.91
Rot. Bonds8

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

ethyl 2-[[2-(2-methyl-3-nitrobenzoyl)oxyacetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate (PubChem CID 23991386) has the molecular formula C24H22N2O7S and a molecular weight of 482.51 g/mol. Its IUPAC name is ethyl 2-[[2-(2-methyl-3-nitrobenzoyl)oxyacetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-(2-methyl-3-nitrobenzoyl)oxyacetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate
PubChem CID23991386
Molecular FormulaC24H22N2O7S
Molecular Weight482.51 g/mol
Exact Mass482.11
IUPAC Nameethyl 2-[[2-(2-methyl-3-nitrobenzoyl)oxyacetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(C)cc2)csc1NC(=O)COC(=O)c1cccc([N+](=O)[O-])c1C
InChIInChI=1S/C24H22N2O7S/c1-4-32-24(29)21-18(16-10-8-14(2)9-11-16)13-34-22(21)25-20(27)12-33-23(28)17-6-5-7-19(15(17)3)26(30)31/h5-11,13H,4,12H2,1-3H3,(H,25,27)
InChIKeyVKGNTKZNCIUTTP-UHFFFAOYSA-N
XLogP4.91
TPSA124.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.51
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Ab(40)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-(2,4-dimethylphenyl)-2-[(2-methyl-3-nitrobenzoyl)amino]thiophene-3-carboxylate
CID 19219299
ethyl 2-[[2-(3-methyl-4-nitrophenoxy)acetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 1406919
methyl 4-(4-bromophenyl)-2-[(2-methyl-3-nitrobenzoyl)amino]thiophene-3-carboxylate
CID 3441209
ethyl 2-methyl-3-nitrobenzoate
CID 2985503
ethyl 5-ethyl-4-methyl-2-[[2-(2-nitrobenzoyl)oxyacetyl]amino]thiophene-3-carboxylate
CID 2619442
[2-(3,5-dimethylanilino)-2-oxoethyl] 2-methyl-3-nitrobenzoate
CID 2564684
ethyl 4-(furan-2-yl)-2-[[2-(3-methyl-4-nitrobenzoyl)oxyacetyl]amino]thiophene-3-carboxylate
CID 16958710
2-O-[2-[(3-ethoxycarbonyl-4-phenylthiophen-2-yl)amino]-2-oxoethyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 16508578
ethyl 4-(4-chlorophenyl)-2-[(2-methoxyacetyl)amino]thiophene-3-carboxylate
CID 1088948
4-[[3-ethoxycarbonyl-4-(4-methylphenyl)thiophen-2-yl]amino]-4-oxobutanoic acid
CID 40573892
ethyl 2-[[2-(2-ethoxy-2-oxoethyl)sulfanylacetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 8547831
ethyl 4-(4-bromophenyl)-2-[3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoylamino]thiophene-3-carboxylate
CID 19184168

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-(2-methyl-3-nitrobenzoyl)oxyacetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[2-(2-methyl-3-nitrobenzoyl)oxyacetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate (CID 23991386) is ethyl 2-[[2-(2-methyl-3-nitrobenzoyl)oxyacetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[2-(2-methyl-3-nitrobenzoyl)oxyacetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[2-(2-methyl-3-nitrobenzoyl)oxyacetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate is CCOC(=O)c1c(-c2ccc(C)cc2)csc1NC(=O)COC(=O)c1cccc([N+](=O)[O-])c1C.
What is the InChIKey of ethyl 2-[[2-(2-methyl-3-nitrobenzoyl)oxyacetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate?
The InChIKey is VKGNTKZNCIUTTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O7S/c1-4-32-24(29)21-18(16-10-8-14(2)9-11-16)13-34-22(21)25-20(27)12-33-23(28)17-6-5-7-19(15(17)3)26(30)31/h5-11,13H,4,12H2,1-3H3,(H,25,27).
What are the key properties of ethyl 2-[[2-(2-methyl-3-nitrobenzoyl)oxyacetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate?
ethyl 2-[[2-(2-methyl-3-nitrobenzoyl)oxyacetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate has a molecular weight of 482.51 g/mol, XLogP of 4.91, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-(2-methyl-3-nitrobenzoyl)oxyacetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate is sourced from PubChem (CID 23991386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).