ethyl 4-(benzylcarbamoyl)-5-[[2-(2,4-dichlorophenoxy)acetyl]amino]-3-methylthiophene-2-carboxylate

C24H22Cl2N2O5S — CID 126116200

IUPACethyl 4-(benzylcarbamoyl)-5-[[2-(2,4-dichlorophenoxy)acetyl]amino]-3-methylthiophene-2-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)COc2ccc(Cl)cc2Cl)c(C(=O)NCc2ccccc2)c1C
InChIInChI=1S/C24H22Cl2N2O5S/c1-3-32-24(31)21-14(2)20(22(30)27-12-15-7-5-4-6-8-15)23(34-21)28-19(29)13-33-18-10-9-16(25)11-17(18)26/h4-11H,3,12-13H2,1-2H3,(H,27,30)(H,28,29)
InChIKeyNCGVVRVMYKQGNB-UHFFFAOYSA-N
MW521.42 g/mol
LogP5.49
Rot. Bonds9

About ethyl 4-(benzylcarbamoyl)-5-[[2-(2,4-dichlorophenoxy)acetyl]amino]-3-methylthiophene-2-carboxylate

ethyl 4-(benzylcarbamoyl)-5-[[2-(2,4-dichlorophenoxy)acetyl]amino]-3-methylthiophene-2-carboxylate (PubChem CID 126116200) has the molecular formula C24H22Cl2N2O5S and a molecular weight of 521.42 g/mol. Its IUPAC name is ethyl 4-(benzylcarbamoyl)-5-[[2-(2,4-dichlorophenoxy)acetyl]amino]-3-methylthiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-(benzylcarbamoyl)-5-[[2-(2,4-dichlorophenoxy)acetyl]amino]-3-methylthiophene-2-carboxylate
PubChem CID126116200
Molecular FormulaC24H22Cl2N2O5S
Molecular Weight521.42 g/mol
Exact Mass520.06
IUPAC Nameethyl 4-(benzylcarbamoyl)-5-[[2-(2,4-dichlorophenoxy)acetyl]amino]-3-methylthiophene-2-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)COc2ccc(Cl)cc2Cl)c(C(=O)NCc2ccccc2)c1C
InChIInChI=1S/C24H22Cl2N2O5S/c1-3-32-24(31)21-14(2)20(22(30)27-12-15-7-5-4-6-8-15)23(34-21)28-19(29)13-33-18-10-9-16(25)11-17(18)26/h4-11H,3,12-13H2,1-2H3,(H,27,30)(H,28,29)
InChIKeyNCGVVRVMYKQGNB-UHFFFAOYSA-N
XLogP5.49
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.42
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethyl 4-(benzylcarbamoyl)-5-[[2-(2,4-dichlorophenoxy)acetyl]amino]-3-methylthiophene-2-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-(2,4-dichlorophenoxy)acetyl]amino]-4-methyl-5-(propylcarbamoyl)thiophene-3-carboxylate
CID 17063925
ethyl 5-acetamido-4-(benzylcarbamoyl)-3-methylthiophene-2-carboxylate
CID 126118149
ethyl 5-[(3-chlorophenyl)carbamoyl]-2-[[2-(2,4-dichlorophenoxy)acetyl]amino]-4-methylthiophene-3-carboxylate
CID 17062107
ethyl 5-(benzylcarbamoyl)-4-methyl-2-[(2-phenoxyacetyl)amino]thiophene-3-carboxylate
CID 17061863
2-O-cyclohexyl 4-O-ethyl 5-[[2-(2,4-dichlorophenoxy)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 28694408
ethyl 2-[[2-(2,4-dichlorophenoxy)acetyl]amino]-4-methyl-5-(piperidine-1-carbonyl)thiophene-3-carboxylate
CID 1038982
methyl 5-[(2-chlorophenyl)carbamoyl]-2-[[2-(2,4-dichlorophenoxy)acetyl]amino]-4-methylthiophene-3-carboxylate
CID 3141663
methyl 5-(benzylcarbamoyl)-2-[[2-(4-chlorophenoxy)acetyl]amino]-4-methylthiophene-3-carboxylate
CID 17064979
ethyl 5-(benzylcarbamoyl)-2-[(2-chlorobenzoyl)amino]-4-methylthiophene-3-carboxylate
CID 17064615
ethyl 2-[[2-(2,4-dichlorophenoxy)acetyl]amino]-5-propan-2-ylthiophene-3-carboxylate
CID 4269855
ethyl 2-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 1012398
diethyl 5-(benzylcarbamothioylamino)-3-methylthiophene-2,4-dicarboxylate
CID 19649307

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(benzylcarbamoyl)-5-[[2-(2,4-dichlorophenoxy)acetyl]amino]-3-methylthiophene-2-carboxylate?
The IUPAC name of ethyl 4-(benzylcarbamoyl)-5-[[2-(2,4-dichlorophenoxy)acetyl]amino]-3-methylthiophene-2-carboxylate (CID 126116200) is ethyl 4-(benzylcarbamoyl)-5-[[2-(2,4-dichlorophenoxy)acetyl]amino]-3-methylthiophene-2-carboxylate.
What is the SMILES notation for ethyl 4-(benzylcarbamoyl)-5-[[2-(2,4-dichlorophenoxy)acetyl]amino]-3-methylthiophene-2-carboxylate?
The canonical SMILES for ethyl 4-(benzylcarbamoyl)-5-[[2-(2,4-dichlorophenoxy)acetyl]amino]-3-methylthiophene-2-carboxylate is CCOC(=O)c1sc(NC(=O)COc2ccc(Cl)cc2Cl)c(C(=O)NCc2ccccc2)c1C.
What is the InChIKey of ethyl 4-(benzylcarbamoyl)-5-[[2-(2,4-dichlorophenoxy)acetyl]amino]-3-methylthiophene-2-carboxylate?
The InChIKey is NCGVVRVMYKQGNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22Cl2N2O5S/c1-3-32-24(31)21-14(2)20(22(30)27-12-15-7-5-4-6-8-15)23(34-21)28-19(29)13-33-18-10-9-16(25)11-17(18)26/h4-11H,3,12-13H2,1-2H3,(H,27,30)(H,28,29).
What are the key properties of ethyl 4-(benzylcarbamoyl)-5-[[2-(2,4-dichlorophenoxy)acetyl]amino]-3-methylthiophene-2-carboxylate?
ethyl 4-(benzylcarbamoyl)-5-[[2-(2,4-dichlorophenoxy)acetyl]amino]-3-methylthiophene-2-carboxylate has a molecular weight of 521.42 g/mol, XLogP of 5.49, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(benzylcarbamoyl)-5-[[2-(2,4-dichlorophenoxy)acetyl]amino]-3-methylthiophene-2-carboxylate is sourced from PubChem (CID 126116200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).