ethyl 5-[(3-chloro-4-methylphenyl)carbamoyl]-2-[(2-fluorobenzoyl)amino]-4-methylthiophene-3-carboxylate

C23H20ClFN2O4S — CID 2906316

IUPACethyl 5-[(3-chloro-4-methylphenyl)carbamoyl]-2-[(2-fluorobenzoyl)amino]-4-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2ccccc2F)sc(C(=O)Nc2ccc(C)c(Cl)c2)c1C
InChIInChI=1S/C23H20ClFN2O4S/c1-4-31-23(30)18-13(3)19(21(29)26-14-10-9-12(2)16(24)11-14)32-22(18)27-20(28)15-7-5-6-8-17(15)25/h5-11H,4H2,1-3H3,(H,26,29)(H,27,28)
InChIKeyATYYTURRZIIQBD-UHFFFAOYSA-N
MW474.94 g/mol
LogP5.84
Rot. Bonds6

About ethyl 5-[(3-chloro-4-methylphenyl)carbamoyl]-2-[(2-fluorobenzoyl)amino]-4-methylthiophene-3-carboxylate

ethyl 5-[(3-chloro-4-methylphenyl)carbamoyl]-2-[(2-fluorobenzoyl)amino]-4-methylthiophene-3-carboxylate (PubChem CID 2906316) has the molecular formula C23H20ClFN2O4S and a molecular weight of 474.94 g/mol. Its IUPAC name is ethyl 5-[(3-chloro-4-methylphenyl)carbamoyl]-2-[(2-fluorobenzoyl)amino]-4-methylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(3-chloro-4-methylphenyl)carbamoyl]-2-[(2-fluorobenzoyl)amino]-4-methylthiophene-3-carboxylate
PubChem CID2906316
Molecular FormulaC23H20ClFN2O4S
Molecular Weight474.94 g/mol
Exact Mass474.08
IUPAC Nameethyl 5-[(3-chloro-4-methylphenyl)carbamoyl]-2-[(2-fluorobenzoyl)amino]-4-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2ccccc2F)sc(C(=O)Nc2ccc(C)c(Cl)c2)c1C
InChIInChI=1S/C23H20ClFN2O4S/c1-4-31-23(30)18-13(3)19(21(29)26-14-10-9-12(2)16(24)11-14)32-22(18)27-20(28)15-7-5-6-8-17(15)25/h5-11H,4H2,1-3H3,(H,26,29)(H,27,28)
InChIKeyATYYTURRZIIQBD-UHFFFAOYSA-N
XLogP5.84
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.94
LogP ≤ 55.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze ethyl 5-[(3-chloro-4-methylphenyl)carbamoyl]-2-[(2-fluorobenzoyl)amino]-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-[(2-fluorobenzoyl)amino]-4-methyl-5-[(3-methylphenyl)carbamoyl]thiophene-3-carboxylate
CID 17064818
ethyl 5-[(3-chloro-4-methylphenyl)carbamoyl]-4-methyl-2-[(3-methylbenzoyl)amino]thiophene-3-carboxylate
CID 3132453
ethyl 2-[(2-fluorobenzoyl)amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate
CID 17410751
ethyl 5-[(3-chloro-4-methylphenyl)carbamoyl]-2-[(4-methoxybenzoyl)amino]-4-methylthiophene-3-carboxylate
CID 1125057
ethyl 2-[(2-fluorobenzoyl)amino]-5-[(2-methoxycarbonylphenyl)carbamoyl]-4-methylthiophene-3-carboxylate
CID 17065098
ethyl 5-[(2-fluorophenyl)carbamoyl]-4-methyl-2-[(2-methylbenzoyl)amino]thiophene-3-carboxylate
CID 1123345
ethyl 2-[(2-fluorobenzoyl)amino]-4,5-dimethylthiophene-3-carboxylate
CID 759965
ethyl 2-[[2-[3-[(2-fluorobenzoyl)amino]phenyl]sulfanylacetyl]amino]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate
CID 18910090
2-O-benzyl 4-O-ethyl 5-[(2-fluorobenzoyl)amino]-3-methylthiophene-2,4-dicarboxylate
CID 28693783
ethyl 2-[(4-chlorobenzoyl)amino]-5-[(4-chlorophenyl)carbamoyl]-4-methylthiophene-3-carboxylate
CID 17061630
ethyl 2-[(2-fluorobenzoyl)amino]-4-methyl-5-(morpholine-4-carbonyl)thiophene-3-carboxylate
CID 1004833
ethyl 5-[(2,4-dichlorobenzoyl)amino]-4-[(3,4-dimethylphenyl)carbamoyl]-3-methylthiophene-2-carboxylate
CID 126118940

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(3-chloro-4-methylphenyl)carbamoyl]-2-[(2-fluorobenzoyl)amino]-4-methylthiophene-3-carboxylate?
The IUPAC name of ethyl 5-[(3-chloro-4-methylphenyl)carbamoyl]-2-[(2-fluorobenzoyl)amino]-4-methylthiophene-3-carboxylate (CID 2906316) is ethyl 5-[(3-chloro-4-methylphenyl)carbamoyl]-2-[(2-fluorobenzoyl)amino]-4-methylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 5-[(3-chloro-4-methylphenyl)carbamoyl]-2-[(2-fluorobenzoyl)amino]-4-methylthiophene-3-carboxylate?
The canonical SMILES for ethyl 5-[(3-chloro-4-methylphenyl)carbamoyl]-2-[(2-fluorobenzoyl)amino]-4-methylthiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)c2ccccc2F)sc(C(=O)Nc2ccc(C)c(Cl)c2)c1C.
What is the InChIKey of ethyl 5-[(3-chloro-4-methylphenyl)carbamoyl]-2-[(2-fluorobenzoyl)amino]-4-methylthiophene-3-carboxylate?
The InChIKey is ATYYTURRZIIQBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClFN2O4S/c1-4-31-23(30)18-13(3)19(21(29)26-14-10-9-12(2)16(24)11-14)32-22(18)27-20(28)15-7-5-6-8-17(15)25/h5-11H,4H2,1-3H3,(H,26,29)(H,27,28).
What are the key properties of ethyl 5-[(3-chloro-4-methylphenyl)carbamoyl]-2-[(2-fluorobenzoyl)amino]-4-methylthiophene-3-carboxylate?
ethyl 5-[(3-chloro-4-methylphenyl)carbamoyl]-2-[(2-fluorobenzoyl)amino]-4-methylthiophene-3-carboxylate has a molecular weight of 474.94 g/mol, XLogP of 5.84, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(3-chloro-4-methylphenyl)carbamoyl]-2-[(2-fluorobenzoyl)amino]-4-methylthiophene-3-carboxylate is sourced from PubChem (CID 2906316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).