ethyl 2-[(4-chloro-3-nitrobenzoyl)amino]-5-(cyclohexylcarbamoyl)-4-methylthiophene-3-carboxylate

C22H24ClN3O6S — CID 2167844

IUPACethyl 2-[(4-chloro-3-nitrobenzoyl)amino]-5-(cyclohexylcarbamoyl)-4-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)sc(C(=O)NC2CCCCC2)c1C
InChIInChI=1S/C22H24ClN3O6S/c1-3-32-22(29)17-12(2)18(20(28)24-14-7-5-4-6-8-14)33-21(17)25-19(27)13-9-10-15(23)16(11-13)26(30)31/h9-11,14H,3-8H2,1-2H3,(H,24,28)(H,25,27)
InChIKeyMDWPGOHACZPPIT-UHFFFAOYSA-N
MW493.97 g/mol
LogP5.11
Rot. Bonds7

About ethyl 2-[(4-chloro-3-nitrobenzoyl)amino]-5-(cyclohexylcarbamoyl)-4-methylthiophene-3-carboxylate

ethyl 2-[(4-chloro-3-nitrobenzoyl)amino]-5-(cyclohexylcarbamoyl)-4-methylthiophene-3-carboxylate (PubChem CID 2167844) has the molecular formula C22H24ClN3O6S and a molecular weight of 493.97 g/mol. Its IUPAC name is ethyl 2-[(4-chloro-3-nitrobenzoyl)amino]-5-(cyclohexylcarbamoyl)-4-methylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(4-chloro-3-nitrobenzoyl)amino]-5-(cyclohexylcarbamoyl)-4-methylthiophene-3-carboxylate
PubChem CID2167844
Molecular FormulaC22H24ClN3O6S
Molecular Weight493.97 g/mol
Exact Mass493.11
IUPAC Nameethyl 2-[(4-chloro-3-nitrobenzoyl)amino]-5-(cyclohexylcarbamoyl)-4-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)sc(C(=O)NC2CCCCC2)c1C
InChIInChI=1S/C22H24ClN3O6S/c1-3-32-22(29)17-12(2)18(20(28)24-14-7-5-4-6-8-14)33-21(17)25-19(27)13-9-10-15(23)16(11-13)26(30)31/h9-11,14H,3-8H2,1-2H3,(H,24,28)(H,25,27)
InChIKeyMDWPGOHACZPPIT-UHFFFAOYSA-N
XLogP5.11
TPSA127.64 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.97
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl 2-[(4-chloro-3-nitrobenzoyl)amino]-5-(cyclohexylcarbamoyl)-4-methylthiophene-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 2-[(4-chloro-3-nitrobenzoyl)amino]-4-methyl-5-[(3-nitrophenyl)carbamoyl]thiophene-3-carboxylate
CID 17064290
ethyl 2-[(4-chloro-3-nitrobenzoyl)amino]-5-[(3-methoxyphenyl)carbamoyl]-4-methylthiophene-3-carboxylate
CID 17065107
ethyl 5-(cyclohexylcarbamoyl)-2-[(2,4-dichlorobenzoyl)amino]-4-methylthiophene-3-carboxylate
CID 4030518
ethyl 5-(cyclopentylcarbamoyl)-2-[(4-fluorobenzoyl)amino]-4-methylthiophene-3-carboxylate
CID 4128602
ethyl 5-carbamoyl-4-methyl-2-[(3-methyl-4-nitrobenzoyl)amino]thiophene-3-carboxylate
CID 4991576
ethyl 2-[(4-bromo-3-nitrobenzoyl)amino]-4,5-dimethylthiophene-3-carboxylate
CID 26902197
methyl 5-(cyclohexylcarbamoyl)-4-methyl-2-[(4-methylbenzoyl)amino]thiophene-3-carboxylate
CID 1131009
propan-2-yl 2-[(4-chloro-3-nitrobenzoyl)amino]-4,5-dimethylthiophene-3-carboxylate
CID 3678842
4-chloro-N-cyclobutyl-3-nitrobenzamide
CID 62415356
4-O-ethyl 2-O-propan-2-yl 3-methyl-5-[(3-methyl-4-nitrobenzoyl)amino]thiophene-2,4-dicarboxylate
CID 19182096
ethyl 4,5-dimethyl-2-[(3-methyl-4-nitrobenzoyl)amino]thiophene-3-carboxylate
CID 1256694
ethyl 5-[(4-chlorophenyl)carbamoyl]-4-methyl-2-[(3-nitrobenzoyl)amino]thiophene-3-carboxylate
CID 17063090

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4-chloro-3-nitrobenzoyl)amino]-5-(cyclohexylcarbamoyl)-4-methylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[(4-chloro-3-nitrobenzoyl)amino]-5-(cyclohexylcarbamoyl)-4-methylthiophene-3-carboxylate (CID 2167844) is ethyl 2-[(4-chloro-3-nitrobenzoyl)amino]-5-(cyclohexylcarbamoyl)-4-methylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[(4-chloro-3-nitrobenzoyl)amino]-5-(cyclohexylcarbamoyl)-4-methylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[(4-chloro-3-nitrobenzoyl)amino]-5-(cyclohexylcarbamoyl)-4-methylthiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)sc(C(=O)NC2CCCCC2)c1C.
What is the InChIKey of ethyl 2-[(4-chloro-3-nitrobenzoyl)amino]-5-(cyclohexylcarbamoyl)-4-methylthiophene-3-carboxylate?
The InChIKey is MDWPGOHACZPPIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN3O6S/c1-3-32-22(29)17-12(2)18(20(28)24-14-7-5-4-6-8-14)33-21(17)25-19(27)13-9-10-15(23)16(11-13)26(30)31/h9-11,14H,3-8H2,1-2H3,(H,24,28)(H,25,27).
What are the key properties of ethyl 2-[(4-chloro-3-nitrobenzoyl)amino]-5-(cyclohexylcarbamoyl)-4-methylthiophene-3-carboxylate?
ethyl 2-[(4-chloro-3-nitrobenzoyl)amino]-5-(cyclohexylcarbamoyl)-4-methylthiophene-3-carboxylate has a molecular weight of 493.97 g/mol, XLogP of 5.11, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4-chloro-3-nitrobenzoyl)amino]-5-(cyclohexylcarbamoyl)-4-methylthiophene-3-carboxylate is sourced from PubChem (CID 2167844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).