ethyl 4-carbamoyl-5-[(2,4-dichlorobenzoyl)amino]-3-methylthiophene-2-carboxylate

C16H14Cl2N2O4S — CID 1219793

IUPACethyl 4-carbamoyl-5-[(2,4-dichlorobenzoyl)amino]-3-methylthiophene-2-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)c2ccc(Cl)cc2Cl)c(C(N)=O)c1C
InChIInChI=1S/C16H14Cl2N2O4S/c1-3-24-16(23)12-7(2)11(13(19)21)15(25-12)20-14(22)9-5-4-8(17)6-10(9)18/h4-6H,3H2,1-2H3,(H2,19,21)(H,20,22)
InChIKeyOZSRLENOPJHVAO-UHFFFAOYSA-N
MW401.27 g/mol
LogP3.89
Rot. Bonds5

About ethyl 4-carbamoyl-5-[(2,4-dichlorobenzoyl)amino]-3-methylthiophene-2-carboxylate

ethyl 4-carbamoyl-5-[(2,4-dichlorobenzoyl)amino]-3-methylthiophene-2-carboxylate (PubChem CID 1219793) has the molecular formula C16H14Cl2N2O4S and a molecular weight of 401.27 g/mol. Its IUPAC name is ethyl 4-carbamoyl-5-[(2,4-dichlorobenzoyl)amino]-3-methylthiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-carbamoyl-5-[(2,4-dichlorobenzoyl)amino]-3-methylthiophene-2-carboxylate
PubChem CID1219793
Molecular FormulaC16H14Cl2N2O4S
Molecular Weight401.27 g/mol
Exact Mass400.01
IUPAC Nameethyl 4-carbamoyl-5-[(2,4-dichlorobenzoyl)amino]-3-methylthiophene-2-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)c2ccc(Cl)cc2Cl)c(C(N)=O)c1C
InChIInChI=1S/C16H14Cl2N2O4S/c1-3-24-16(23)12-7(2)11(13(19)21)15(25-12)20-14(22)9-5-4-8(17)6-10(9)18/h4-6H,3H2,1-2H3,(H2,19,21)(H,20,22)
InChIKeyOZSRLENOPJHVAO-UHFFFAOYSA-N
XLogP3.89
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.27
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

diethyl 5-[(2,4-dichlorobenzoyl)amino]-3-methylthiophene-2,4-dicarboxylate
CID 1115915
ethyl 5-[(2,4-dichlorobenzoyl)amino]-4-[(3,4-dimethylphenyl)carbamoyl]-3-methylthiophene-2-carboxylate
CID 126118940
ethyl 5-(cyclohexylcarbamoyl)-2-[(2,4-dichlorobenzoyl)amino]-4-methylthiophene-3-carboxylate
CID 4030518
ethyl 5-[(2-bromobenzoyl)amino]-4-carbamoyl-3-methylthiophene-2-carboxylate
CID 7521196
ethyl 4-carbamoyl-5-[(2-methoxybenzoyl)amino]-3-methylthiophene-2-carboxylate
CID 7521227
ethyl 5-acetyl-2-[(2-chloro-4-fluorobenzoyl)amino]-4-methylthiophene-3-carboxylate
CID 6465136
ethyl 4-carbamoyl-5-[[2-(4-chlorophenoxy)acetyl]amino]-3-methylthiophene-2-carboxylate
CID 7521258
4-O-ethyl 2-O-methyl 5-[(5-bromo-2-chlorobenzoyl)amino]-3-methylthiophene-2,4-dicarboxylate
CID 1327584
diethyl 5-[2-(2,4-dichlorophenoxy)propanoylamino]-3-methylthiophene-2,4-dicarboxylate
CID 2787716
diethyl 5-[(4-chloro-2-methyl-5-sulfamoylbenzoyl)amino]-3-methylthiophene-2,4-dicarboxylate
CID 163888027
ethyl 5-carbamoyl-2-[[2-[(5-carbamoyl-3-ethoxycarbonyl-4-methylthiophen-2-yl)carbamoyl]benzoyl]amino]-4-methylthiophene-3-carboxylate
CID 5142902
2-[(4-chloro-2-methoxybenzoyl)amino]-4,5-dimethylthiophene-3-carboxamide
CID 56824654

Frequently Asked Questions

What is the IUPAC name of ethyl 4-carbamoyl-5-[(2,4-dichlorobenzoyl)amino]-3-methylthiophene-2-carboxylate?
The IUPAC name of ethyl 4-carbamoyl-5-[(2,4-dichlorobenzoyl)amino]-3-methylthiophene-2-carboxylate (CID 1219793) is ethyl 4-carbamoyl-5-[(2,4-dichlorobenzoyl)amino]-3-methylthiophene-2-carboxylate.
What is the SMILES notation for ethyl 4-carbamoyl-5-[(2,4-dichlorobenzoyl)amino]-3-methylthiophene-2-carboxylate?
The canonical SMILES for ethyl 4-carbamoyl-5-[(2,4-dichlorobenzoyl)amino]-3-methylthiophene-2-carboxylate is CCOC(=O)c1sc(NC(=O)c2ccc(Cl)cc2Cl)c(C(N)=O)c1C.
What is the InChIKey of ethyl 4-carbamoyl-5-[(2,4-dichlorobenzoyl)amino]-3-methylthiophene-2-carboxylate?
The InChIKey is OZSRLENOPJHVAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14Cl2N2O4S/c1-3-24-16(23)12-7(2)11(13(19)21)15(25-12)20-14(22)9-5-4-8(17)6-10(9)18/h4-6H,3H2,1-2H3,(H2,19,21)(H,20,22).
What are the key properties of ethyl 4-carbamoyl-5-[(2,4-dichlorobenzoyl)amino]-3-methylthiophene-2-carboxylate?
ethyl 4-carbamoyl-5-[(2,4-dichlorobenzoyl)amino]-3-methylthiophene-2-carboxylate has a molecular weight of 401.27 g/mol, XLogP of 3.89, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-carbamoyl-5-[(2,4-dichlorobenzoyl)amino]-3-methylthiophene-2-carboxylate is sourced from PubChem (CID 1219793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).