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

C23H22N2O5S — CID 19219299

IUPACethyl 4-(2,4-dimethylphenyl)-2-[(2-methyl-3-nitrobenzoyl)amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(C)cc2C)csc1NC(=O)c1cccc([N+](=O)[O-])c1C
InChIInChI=1S/C23H22N2O5S/c1-5-30-23(27)20-18(16-10-9-13(2)11-14(16)3)12-31-22(20)24-21(26)17-7-6-8-19(15(17)4)25(28)29/h6-12H,5H2,1-4H3,(H,24,26)
InChIKeyDKQAVUCPPVYUFH-UHFFFAOYSA-N
MW438.51 g/mol
LogP5.68
Rot. Bonds6

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

ethyl 4-(2,4-dimethylphenyl)-2-[(2-methyl-3-nitrobenzoyl)amino]thiophene-3-carboxylate (PubChem CID 19219299) has the molecular formula C23H22N2O5S and a molecular weight of 438.51 g/mol. Its IUPAC name is ethyl 4-(2,4-dimethylphenyl)-2-[(2-methyl-3-nitrobenzoyl)amino]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(2,4-dimethylphenyl)-2-[(2-methyl-3-nitrobenzoyl)amino]thiophene-3-carboxylate
PubChem CID19219299
Molecular FormulaC23H22N2O5S
Molecular Weight438.51 g/mol
Exact Mass438.12
IUPAC Nameethyl 4-(2,4-dimethylphenyl)-2-[(2-methyl-3-nitrobenzoyl)amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(C)cc2C)csc1NC(=O)c1cccc([N+](=O)[O-])c1C
InChIInChI=1S/C23H22N2O5S/c1-5-30-23(27)20-18(16-10-9-13(2)11-14(16)3)12-31-22(20)24-21(26)17-7-6-8-19(15(17)4)25(28)29/h6-12H,5H2,1-4H3,(H,24,26)
InChIKeyDKQAVUCPPVYUFH-UHFFFAOYSA-N
XLogP5.68
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.51
LogP ≤ 55.68
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-[(4-chloro-2-nitrobenzoyl)amino]-4-(2,4-dimethylphenyl)thiophene-3-carboxylate
CID 19226696
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 2-[[2-(2-methyl-3-nitrobenzoyl)oxyacetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 23991386
methyl 4-(4-bromophenyl)-2-[(2-methyl-3-nitrobenzoyl)amino]thiophene-3-carboxylate
CID 3441209
ethyl 4-(2,4-dimethylphenyl)-2-[(4-methoxybenzoyl)amino]thiophene-3-carboxylate
CID 19210839
ethyl 4-(2,4-dimethylphenyl)-2-(2-ethylbutanoylamino)thiophene-3-carboxylate
CID 35569953
ethyl 4-ethyl-5-methyl-2-[(2-methyl-3-nitrobenzoyl)amino]thiophene-3-carboxylate
CID 3277702
ethyl 4-(2,4-dimethylphenyl)-2-[(3-nitrophenyl)sulfonylamino]thiophene-3-carboxylate
CID 19228915
ethyl 4-(2,4-dimethylphenyl)-2-(3-methylbutanoylamino)thiophene-3-carboxylate
CID 19220251
ethyl 4-(2,4-dimethylphenyl)-2-[(4-propan-2-ylbenzoyl)amino]thiophene-3-carboxylate
CID 2071972
ethyl 4-methyl-5-(methylcarbamoyl)-2-[(2-methyl-3-nitrobenzoyl)amino]thiophene-3-carboxylate
CID 18102561

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2,4-dimethylphenyl)-2-[(2-methyl-3-nitrobenzoyl)amino]thiophene-3-carboxylate?
The IUPAC name of ethyl 4-(2,4-dimethylphenyl)-2-[(2-methyl-3-nitrobenzoyl)amino]thiophene-3-carboxylate (CID 19219299) is ethyl 4-(2,4-dimethylphenyl)-2-[(2-methyl-3-nitrobenzoyl)amino]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 4-(2,4-dimethylphenyl)-2-[(2-methyl-3-nitrobenzoyl)amino]thiophene-3-carboxylate?
The canonical SMILES for ethyl 4-(2,4-dimethylphenyl)-2-[(2-methyl-3-nitrobenzoyl)amino]thiophene-3-carboxylate is CCOC(=O)c1c(-c2ccc(C)cc2C)csc1NC(=O)c1cccc([N+](=O)[O-])c1C.
What is the InChIKey of ethyl 4-(2,4-dimethylphenyl)-2-[(2-methyl-3-nitrobenzoyl)amino]thiophene-3-carboxylate?
The InChIKey is DKQAVUCPPVYUFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O5S/c1-5-30-23(27)20-18(16-10-9-13(2)11-14(16)3)12-31-22(20)24-21(26)17-7-6-8-19(15(17)4)25(28)29/h6-12H,5H2,1-4H3,(H,24,26).
What are the key properties of ethyl 4-(2,4-dimethylphenyl)-2-[(2-methyl-3-nitrobenzoyl)amino]thiophene-3-carboxylate?
ethyl 4-(2,4-dimethylphenyl)-2-[(2-methyl-3-nitrobenzoyl)amino]thiophene-3-carboxylate has a molecular weight of 438.51 g/mol, XLogP of 5.68, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2,4-dimethylphenyl)-2-[(2-methyl-3-nitrobenzoyl)amino]thiophene-3-carboxylate is sourced from PubChem (CID 19219299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).