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

C20H15ClN2O5S — CID 3382929

IUPACmethyl 4-(4-chlorophenyl)-2-[(4-methyl-3-nitrobenzoyl)amino]thiophene-3-carboxylate
SMILESCOC(=O)c1c(-c2ccc(Cl)cc2)csc1NC(=O)c1ccc(C)c([N+](=O)[O-])c1
InChIInChI=1S/C20H15ClN2O5S/c1-11-3-4-13(9-16(11)23(26)27)18(24)22-19-17(20(25)28-2)15(10-29-19)12-5-7-14(21)8-6-12/h3-10H,1-2H3,(H,22,24)
InChIKeyGZUDSLPXMOKDSX-UHFFFAOYSA-N
MW430.87 g/mol
LogP5.32
Rot. Bonds5

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

methyl 4-(4-chlorophenyl)-2-[(4-methyl-3-nitrobenzoyl)amino]thiophene-3-carboxylate (PubChem CID 3382929) has the molecular formula C20H15ClN2O5S and a molecular weight of 430.87 g/mol. Its IUPAC name is methyl 4-(4-chlorophenyl)-2-[(4-methyl-3-nitrobenzoyl)amino]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-(4-chlorophenyl)-2-[(4-methyl-3-nitrobenzoyl)amino]thiophene-3-carboxylate
PubChem CID3382929
Molecular FormulaC20H15ClN2O5S
Molecular Weight430.87 g/mol
Exact Mass430.04
IUPAC Namemethyl 4-(4-chlorophenyl)-2-[(4-methyl-3-nitrobenzoyl)amino]thiophene-3-carboxylate
SMILESCOC(=O)c1c(-c2ccc(Cl)cc2)csc1NC(=O)c1ccc(C)c([N+](=O)[O-])c1
InChIInChI=1S/C20H15ClN2O5S/c1-11-3-4-13(9-16(11)23(26)27)18(24)22-19-17(20(25)28-2)15(10-29-19)12-5-7-14(21)8-6-12/h3-10H,1-2H3,(H,22,24)
InChIKeyGZUDSLPXMOKDSX-UHFFFAOYSA-N
XLogP5.32
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.87
LogP ≤ 55.32
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

methyl 2-[(4-methyl-3-nitrobenzoyl)amino]-4-phenylthiophene-3-carboxylate
CID 4190885
methyl 2-[(4-chloro-3,5-dinitrobenzoyl)amino]-4-(4-chlorophenyl)thiophene-3-carboxylate
CID 4067565
methyl 2-[(4-chlorobenzoyl)amino]-4-(4-chlorophenyl)thiophene-3-carboxylate
CID 2241779
methyl 4-(4-chlorophenyl)-2-[(4-fluorobenzoyl)amino]thiophene-3-carboxylate
CID 1020959
methyl 4-(4-chlorophenyl)-2-[(4-phenylbenzoyl)amino]thiophene-3-carboxylate
CID 2241845
methyl 2-[[4-(2-hydroxyethylamino)-3-nitrobenzoyl]amino]-4-phenylthiophene-3-carboxylate
CID 23990041
methyl 2-[(3,4-dichlorobenzoyl)amino]-4-(3,4-dimethylphenyl)thiophene-3-carboxylate
CID 2241844
N-(4-chlorophenyl)-4-methyl-3-nitrobenzamide
CID 711327
methyl 4-(4-chlorophenyl)-2-[(3-ethoxybenzoyl)amino]thiophene-3-carboxylate
CID 108801740
methyl 2-[(4-chlorobenzoyl)amino]-4-(4-propoxyphenyl)thiophene-3-carboxylate
CID 2241784
methyl 5-(dimethylcarbamoyl)-4-methyl-2-[(4-methyl-3-nitrobenzoyl)amino]thiophene-3-carboxylate
CID 5044176
methyl 2-[(5-chloro-2-methoxybenzoyl)amino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 1222700

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-chlorophenyl)-2-[(4-methyl-3-nitrobenzoyl)amino]thiophene-3-carboxylate?
The IUPAC name of methyl 4-(4-chlorophenyl)-2-[(4-methyl-3-nitrobenzoyl)amino]thiophene-3-carboxylate (CID 3382929) is methyl 4-(4-chlorophenyl)-2-[(4-methyl-3-nitrobenzoyl)amino]thiophene-3-carboxylate.
What is the SMILES notation for methyl 4-(4-chlorophenyl)-2-[(4-methyl-3-nitrobenzoyl)amino]thiophene-3-carboxylate?
The canonical SMILES for methyl 4-(4-chlorophenyl)-2-[(4-methyl-3-nitrobenzoyl)amino]thiophene-3-carboxylate is COC(=O)c1c(-c2ccc(Cl)cc2)csc1NC(=O)c1ccc(C)c([N+](=O)[O-])c1.
What is the InChIKey of methyl 4-(4-chlorophenyl)-2-[(4-methyl-3-nitrobenzoyl)amino]thiophene-3-carboxylate?
The InChIKey is GZUDSLPXMOKDSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClN2O5S/c1-11-3-4-13(9-16(11)23(26)27)18(24)22-19-17(20(25)28-2)15(10-29-19)12-5-7-14(21)8-6-12/h3-10H,1-2H3,(H,22,24).
What are the key properties of methyl 4-(4-chlorophenyl)-2-[(4-methyl-3-nitrobenzoyl)amino]thiophene-3-carboxylate?
methyl 4-(4-chlorophenyl)-2-[(4-methyl-3-nitrobenzoyl)amino]thiophene-3-carboxylate has a molecular weight of 430.87 g/mol, XLogP of 5.32, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-chlorophenyl)-2-[(4-methyl-3-nitrobenzoyl)amino]thiophene-3-carboxylate is sourced from PubChem (CID 3382929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).