ethyl 2-[(4-chloro-2-nitrobenzoyl)amino]-4-(2,4-dimethylphenyl)thiophene-3-carboxylate

C22H19ClN2O5S — CID 19226696

IUPACethyl 2-[(4-chloro-2-nitrobenzoyl)amino]-4-(2,4-dimethylphenyl)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(C)cc2C)csc1NC(=O)c1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C22H19ClN2O5S/c1-4-30-22(27)19-17(15-7-5-12(2)9-13(15)3)11-31-21(19)24-20(26)16-8-6-14(23)10-18(16)25(28)29/h5-11H,4H2,1-3H3,(H,24,26)
InChIKeyDIHYQVOLNRPOJE-UHFFFAOYSA-N
MW458.92 g/mol
LogP6.02
Rot. Bonds6

About ethyl 2-[(4-chloro-2-nitrobenzoyl)amino]-4-(2,4-dimethylphenyl)thiophene-3-carboxylate

ethyl 2-[(4-chloro-2-nitrobenzoyl)amino]-4-(2,4-dimethylphenyl)thiophene-3-carboxylate (PubChem CID 19226696) has the molecular formula C22H19ClN2O5S and a molecular weight of 458.92 g/mol. Its IUPAC name is ethyl 2-[(4-chloro-2-nitrobenzoyl)amino]-4-(2,4-dimethylphenyl)thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(4-chloro-2-nitrobenzoyl)amino]-4-(2,4-dimethylphenyl)thiophene-3-carboxylate
PubChem CID19226696
Molecular FormulaC22H19ClN2O5S
Molecular Weight458.92 g/mol
Exact Mass458.07
IUPAC Nameethyl 2-[(4-chloro-2-nitrobenzoyl)amino]-4-(2,4-dimethylphenyl)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(C)cc2C)csc1NC(=O)c1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C22H19ClN2O5S/c1-4-30-22(27)19-17(15-7-5-12(2)9-13(15)3)11-31-21(19)24-20(26)16-8-6-14(23)10-18(16)25(28)29/h5-11H,4H2,1-3H3,(H,24,26)
InChIKeyDIHYQVOLNRPOJE-UHFFFAOYSA-N
XLogP6.02
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.92
LogP ≤ 56.02
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'}

Analyze ethyl 2-[(4-chloro-2-nitrobenzoyl)amino]-4-(2,4-dimethylphenyl)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-(2,4-dimethylphenyl)-2-[(2-methyl-3-nitrobenzoyl)amino]thiophene-3-carboxylate
CID 19219299
ethyl 4-(2,4-dimethylphenyl)-2-[(2-methoxybenzoyl)amino]thiophene-3-carboxylate
CID 19210864
ethyl 4-(2,4-dimethylphenyl)-2-(naphthalene-1-carbonylamino)thiophene-3-carboxylate
CID 19220319
ethyl 4-(2,4-dimethylphenyl)-2-[(4-propan-2-ylbenzoyl)amino]thiophene-3-carboxylate
CID 2071972
ethyl 4-(2,4-dimethylphenyl)-2-(2-ethylbutanoylamino)thiophene-3-carboxylate
CID 35569953
ethyl 4-(2,4-dimethylphenyl)-2-(3-methylbutanoylamino)thiophene-3-carboxylate
CID 19220251
ethyl 4-(2,4-dimethylphenyl)-2-[(4-methoxybenzoyl)amino]thiophene-3-carboxylate
CID 19210839
ethyl 2-[(5-chloro-2-nitrobenzoyl)amino]-4-ethyl-5-methylthiophene-3-carboxylate
CID 4586247
ethyl 4-(2,4-dimethylphenyl)-2-[(3-nitrophenyl)sulfonylamino]thiophene-3-carboxylate
CID 19228915
2-[(4-chloro-2-nitrobenzoyl)amino]-4-ethyl-5-methylthiophene-3-carboxamide
CID 1292949
ethyl 2-[[2-(2,5-dimethylphenoxy)acetyl]amino]-4-(2,4-dimethylphenyl)thiophene-3-carboxylate
CID 19218314
4-chloro-2-nitro-N-(2,4,6-trimethylphenyl)benzamide
CID 697216

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4-chloro-2-nitrobenzoyl)amino]-4-(2,4-dimethylphenyl)thiophene-3-carboxylate?
The IUPAC name of ethyl 2-[(4-chloro-2-nitrobenzoyl)amino]-4-(2,4-dimethylphenyl)thiophene-3-carboxylate (CID 19226696) is ethyl 2-[(4-chloro-2-nitrobenzoyl)amino]-4-(2,4-dimethylphenyl)thiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[(4-chloro-2-nitrobenzoyl)amino]-4-(2,4-dimethylphenyl)thiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[(4-chloro-2-nitrobenzoyl)amino]-4-(2,4-dimethylphenyl)thiophene-3-carboxylate is CCOC(=O)c1c(-c2ccc(C)cc2C)csc1NC(=O)c1ccc(Cl)cc1[N+](=O)[O-].
What is the InChIKey of ethyl 2-[(4-chloro-2-nitrobenzoyl)amino]-4-(2,4-dimethylphenyl)thiophene-3-carboxylate?
The InChIKey is DIHYQVOLNRPOJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN2O5S/c1-4-30-22(27)19-17(15-7-5-12(2)9-13(15)3)11-31-21(19)24-20(26)16-8-6-14(23)10-18(16)25(28)29/h5-11H,4H2,1-3H3,(H,24,26).
What are the key properties of ethyl 2-[(4-chloro-2-nitrobenzoyl)amino]-4-(2,4-dimethylphenyl)thiophene-3-carboxylate?
ethyl 2-[(4-chloro-2-nitrobenzoyl)amino]-4-(2,4-dimethylphenyl)thiophene-3-carboxylate has a molecular weight of 458.92 g/mol, XLogP of 6.02, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4-chloro-2-nitrobenzoyl)amino]-4-(2,4-dimethylphenyl)thiophene-3-carboxylate is sourced from PubChem (CID 19226696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).