ethyl 2-[(5-chloro-2-methoxybenzoyl)amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate

C19H21ClN2O5S — CID 1001341

IUPACethyl 2-[(5-chloro-2-methoxybenzoyl)amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2cc(Cl)ccc2OC)sc(C(=O)N(C)C)c1C
InChIInChI=1S/C19H21ClN2O5S/c1-6-27-19(25)14-10(2)15(18(24)22(3)4)28-17(14)21-16(23)12-9-11(20)7-8-13(12)26-5/h7-9H,6H2,1-5H3,(H,21,23)
InChIKeyXNCYFHVYLCUSCO-UHFFFAOYSA-N
MW424.91 g/mol
LogP3.85
Rot. Bonds6

About ethyl 2-[(5-chloro-2-methoxybenzoyl)amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate

ethyl 2-[(5-chloro-2-methoxybenzoyl)amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate (PubChem CID 1001341) has the molecular formula C19H21ClN2O5S and a molecular weight of 424.91 g/mol. Its IUPAC name is ethyl 2-[(5-chloro-2-methoxybenzoyl)amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(5-chloro-2-methoxybenzoyl)amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate
PubChem CID1001341
Molecular FormulaC19H21ClN2O5S
Molecular Weight424.91 g/mol
Exact Mass424.09
IUPAC Nameethyl 2-[(5-chloro-2-methoxybenzoyl)amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2cc(Cl)ccc2OC)sc(C(=O)N(C)C)c1C
InChIInChI=1S/C19H21ClN2O5S/c1-6-27-19(25)14-10(2)15(18(24)22(3)4)28-17(14)21-16(23)12-9-11(20)7-8-13(12)26-5/h7-9H,6H2,1-5H3,(H,21,23)
InChIKeyXNCYFHVYLCUSCO-UHFFFAOYSA-N
XLogP3.85
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.91
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2-[(4-chlorobenzoyl)amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 5244334
ethyl 2-[[2-(2,5-dichlorobenzoyl)oxyacetyl]amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 3310311
diethyl 5-[(2,4-dichlorobenzoyl)amino]-3-methylthiophene-2,4-dicarboxylate
CID 1115915
methyl 2-[(2,5-dichlorobenzoyl)amino]-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 1220617
ethyl 2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 6003870
4-O-ethyl 2-O-methyl 5-[(2-methoxybenzoyl)amino]-3-methylthiophene-2,4-dicarboxylate
CID 23935099
diethyl 5-[(2,4-dimethoxybenzoyl)amino]-3-methylthiophene-2,4-dicarboxylate
CID 5052468
propan-2-yl 2-[(5-chloro-2-methoxybenzoyl)amino]-4,5-dimethylthiophene-3-carboxylate
CID 5185070
ethyl 2-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 6269187
ethyl 5-(dimethylcarbamoyl)-2-[[4-[[5-(dimethylcarbamoyl)-3-ethoxycarbonyl-4-methylthiophen-2-yl]amino]-4-oxobutanoyl]amino]-4-methylthiophene-3-carboxylate
CID 5143266
ethyl 2-[(5-chloro-2-methoxybenzoyl)amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 1366564
ethyl 2-[(2-methoxybenzoyl)amino]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate
CID 28693934

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(5-chloro-2-methoxybenzoyl)amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[(5-chloro-2-methoxybenzoyl)amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate (CID 1001341) is ethyl 2-[(5-chloro-2-methoxybenzoyl)amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[(5-chloro-2-methoxybenzoyl)amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[(5-chloro-2-methoxybenzoyl)amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)c2cc(Cl)ccc2OC)sc(C(=O)N(C)C)c1C.
What is the InChIKey of ethyl 2-[(5-chloro-2-methoxybenzoyl)amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate?
The InChIKey is XNCYFHVYLCUSCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN2O5S/c1-6-27-19(25)14-10(2)15(18(24)22(3)4)28-17(14)21-16(23)12-9-11(20)7-8-13(12)26-5/h7-9H,6H2,1-5H3,(H,21,23).
What are the key properties of ethyl 2-[(5-chloro-2-methoxybenzoyl)amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate?
ethyl 2-[(5-chloro-2-methoxybenzoyl)amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate has a molecular weight of 424.91 g/mol, XLogP of 3.85, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(5-chloro-2-methoxybenzoyl)amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate is sourced from PubChem (CID 1001341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).