ethyl 4-(2-chlorophenyl)-2-[(3-nitrobenzoyl)amino]thiophene-3-carboxylate

C20H15ClN2O5S — CID 18231326

IUPACethyl 4-(2-chlorophenyl)-2-[(3-nitrobenzoyl)amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2Cl)csc1NC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C20H15ClN2O5S/c1-2-28-20(25)17-15(14-8-3-4-9-16(14)21)11-29-19(17)22-18(24)12-6-5-7-13(10-12)23(26)27/h3-11H,2H2,1H3,(H,22,24)
InChIKeyUDQUIWFTQBYABT-UHFFFAOYSA-N
MW430.87 g/mol
LogP5.41
Rot. Bonds6

About ethyl 4-(2-chlorophenyl)-2-[(3-nitrobenzoyl)amino]thiophene-3-carboxylate

ethyl 4-(2-chlorophenyl)-2-[(3-nitrobenzoyl)amino]thiophene-3-carboxylate (PubChem CID 18231326) has the molecular formula C20H15ClN2O5S and a molecular weight of 430.87 g/mol. Its IUPAC name is ethyl 4-(2-chlorophenyl)-2-[(3-nitrobenzoyl)amino]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(2-chlorophenyl)-2-[(3-nitrobenzoyl)amino]thiophene-3-carboxylate
PubChem CID18231326
Molecular FormulaC20H15ClN2O5S
Molecular Weight430.87 g/mol
Exact Mass430.04
IUPAC Nameethyl 4-(2-chlorophenyl)-2-[(3-nitrobenzoyl)amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2Cl)csc1NC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C20H15ClN2O5S/c1-2-28-20(25)17-15(14-8-3-4-9-16(14)21)11-29-19(17)22-18(24)12-6-5-7-13(10-12)23(26)27/h3-11H,2H2,1H3,(H,22,24)
InChIKeyUDQUIWFTQBYABT-UHFFFAOYSA-N
XLogP5.41
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.87
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 2-acetamido-4-(2-chlorophenyl)thiophene-3-carboxylate
CID 2354399
ethyl 4-(3-methylphenyl)-2-[(4-nitrobenzoyl)amino]thiophene-3-carboxylate
CID 1229733
4-O-ethyl 2-O-methyl 3-methyl-5-[(3-nitrobenzoyl)amino]thiophene-2,4-dicarboxylate
CID 23822165
ethyl 4-(4-methylphenyl)-2-[2-[3-[(3-nitrobenzoyl)amino]phenyl]sulfanylbutanoylamino]thiophene-3-carboxylate
CID 18910640
ethyl 5-bromo-2-[(3-nitrobenzoyl)amino]-4-phenylthiophene-3-carboxylate
CID 2829818
ethyl 5-[(4-chlorophenyl)carbamoyl]-4-methyl-2-[(3-nitrobenzoyl)amino]thiophene-3-carboxylate
CID 17063090
ethyl 2-(cyclohexanecarbonylamino)-4-(3-nitrophenyl)thiophene-3-carboxylate
CID 1194512
ethyl 4-(3-nitrophenyl)-2-[(6-oxo-1H-pyridazine-3-carbonyl)amino]thiophene-3-carboxylate
CID 108805358
ethyl 4-(2-chlorophenyl)-2-[[2-(2-hydroxy-2-phenylacetyl)oxyacetyl]amino]thiophene-3-carboxylate
CID 23761318
ethyl 4-(2-chlorophenyl)-2-[(8-methoxy-2-oxochromene-3-carbonyl)amino]thiophene-3-carboxylate
CID 2168788
[2-[[4-(2-chlorophenyl)-3-ethoxycarbonylthiophen-2-yl]amino]-2-oxoethyl] furan-3-carboxylate
CID 46649168
[2-[[4-(2-chlorophenyl)-3-ethoxycarbonylthiophen-2-yl]amino]-2-oxoethyl] quinoxaline-2-carboxylate
CID 30031853

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-chlorophenyl)-2-[(3-nitrobenzoyl)amino]thiophene-3-carboxylate?
The IUPAC name of ethyl 4-(2-chlorophenyl)-2-[(3-nitrobenzoyl)amino]thiophene-3-carboxylate (CID 18231326) is ethyl 4-(2-chlorophenyl)-2-[(3-nitrobenzoyl)amino]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 4-(2-chlorophenyl)-2-[(3-nitrobenzoyl)amino]thiophene-3-carboxylate?
The canonical SMILES for ethyl 4-(2-chlorophenyl)-2-[(3-nitrobenzoyl)amino]thiophene-3-carboxylate is CCOC(=O)c1c(-c2ccccc2Cl)csc1NC(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of ethyl 4-(2-chlorophenyl)-2-[(3-nitrobenzoyl)amino]thiophene-3-carboxylate?
The InChIKey is UDQUIWFTQBYABT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClN2O5S/c1-2-28-20(25)17-15(14-8-3-4-9-16(14)21)11-29-19(17)22-18(24)12-6-5-7-13(10-12)23(26)27/h3-11H,2H2,1H3,(H,22,24).
What are the key properties of ethyl 4-(2-chlorophenyl)-2-[(3-nitrobenzoyl)amino]thiophene-3-carboxylate?
ethyl 4-(2-chlorophenyl)-2-[(3-nitrobenzoyl)amino]thiophene-3-carboxylate has a molecular weight of 430.87 g/mol, XLogP of 5.41, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-chlorophenyl)-2-[(3-nitrobenzoyl)amino]thiophene-3-carboxylate is sourced from PubChem (CID 18231326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).