ethyl 2-(butanoylamino)-5-[(3-chlorophenyl)carbamoyl]-4-methylthiophene-3-carboxylate

C19H21ClN2O4S — CID 17061989

IUPACethyl 2-(butanoylamino)-5-[(3-chlorophenyl)carbamoyl]-4-methylthiophene-3-carboxylate
SMILESCCCC(=O)Nc1sc(C(=O)Nc2cccc(Cl)c2)c(C)c1C(=O)OCC
InChIInChI=1S/C19H21ClN2O4S/c1-4-7-14(23)22-18-15(19(25)26-5-2)11(3)16(27-18)17(24)21-13-9-6-8-12(20)10-13/h6,8-10H,4-5,7H2,1-3H3,(H,21,24)(H,22,23)
InChIKeyWAWYHPRZCHUJSQ-UHFFFAOYSA-N
MW408.91 g/mol
LogP4.88
Rot. Bonds7

About ethyl 2-(butanoylamino)-5-[(3-chlorophenyl)carbamoyl]-4-methylthiophene-3-carboxylate

ethyl 2-(butanoylamino)-5-[(3-chlorophenyl)carbamoyl]-4-methylthiophene-3-carboxylate (PubChem CID 17061989) has the molecular formula C19H21ClN2O4S and a molecular weight of 408.91 g/mol. Its IUPAC name is ethyl 2-(butanoylamino)-5-[(3-chlorophenyl)carbamoyl]-4-methylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-(butanoylamino)-5-[(3-chlorophenyl)carbamoyl]-4-methylthiophene-3-carboxylate
PubChem CID17061989
Molecular FormulaC19H21ClN2O4S
Molecular Weight408.91 g/mol
Exact Mass408.09
IUPAC Nameethyl 2-(butanoylamino)-5-[(3-chlorophenyl)carbamoyl]-4-methylthiophene-3-carboxylate
SMILESCCCC(=O)Nc1sc(C(=O)Nc2cccc(Cl)c2)c(C)c1C(=O)OCC
InChIInChI=1S/C19H21ClN2O4S/c1-4-7-14(23)22-18-15(19(25)26-5-2)11(3)16(27-18)17(24)21-13-9-6-8-12(20)10-13/h6,8-10H,4-5,7H2,1-3H3,(H,21,24)(H,22,23)
InChIKeyWAWYHPRZCHUJSQ-UHFFFAOYSA-N
XLogP4.88
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.91
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-[(2-chloroacetyl)amino]-5-[(3-chlorophenyl)carbamoyl]-4-methylthiophene-3-carboxylate
CID 3116107
ethyl 5-[(3-chlorophenyl)carbamoyl]-2-[[2-(2,4-dichlorophenoxy)acetyl]amino]-4-methylthiophene-3-carboxylate
CID 17062107
ethyl 5-[(3-chlorophenyl)carbamoyl]-4-methyl-2-[(2,3,3,3-tetrafluoro-2-methoxypropanoyl)amino]thiophene-3-carboxylate
CID 3511761
ethyl 2-[(2-ethoxy-2-oxoacetyl)amino]-4-methyl-5-[(3-methylphenyl)carbamoyl]thiophene-3-carboxylate
CID 17062582
methyl 5-[(3-chlorophenyl)carbamoyl]-4-methyl-2-(2-methylpropanoylamino)thiophene-3-carboxylate
CID 1015049
ethyl 2-[[2-(3-acetamidophenyl)sulfanylacetyl]amino]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate
CID 18908770
ethyl 2-[(4-chlorobenzoyl)amino]-5-[(4-chlorophenyl)carbamoyl]-4-methylthiophene-3-carboxylate
CID 17061630
ethyl 5-[(3-chloro-4-methylphenyl)carbamoyl]-4-methyl-2-[(3-methylbenzoyl)amino]thiophene-3-carboxylate
CID 3132453
ethyl 2-[(2,6-dimethoxybenzoyl)amino]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate
CID 28693937
ethyl 2-[(4-chloro-3-nitrobenzoyl)amino]-4-methyl-5-[(3-nitrophenyl)carbamoyl]thiophene-3-carboxylate
CID 17064290
ethyl 2-[[2-(2,3-dimethylphenoxy)acetyl]amino]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate
CID 28693999
ethyl 2-[3-(2,3-dichlorophenyl)propanoylamino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate
CID 38935798

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(butanoylamino)-5-[(3-chlorophenyl)carbamoyl]-4-methylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-(butanoylamino)-5-[(3-chlorophenyl)carbamoyl]-4-methylthiophene-3-carboxylate (CID 17061989) is ethyl 2-(butanoylamino)-5-[(3-chlorophenyl)carbamoyl]-4-methylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-(butanoylamino)-5-[(3-chlorophenyl)carbamoyl]-4-methylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-(butanoylamino)-5-[(3-chlorophenyl)carbamoyl]-4-methylthiophene-3-carboxylate is CCCC(=O)Nc1sc(C(=O)Nc2cccc(Cl)c2)c(C)c1C(=O)OCC.
What is the InChIKey of ethyl 2-(butanoylamino)-5-[(3-chlorophenyl)carbamoyl]-4-methylthiophene-3-carboxylate?
The InChIKey is WAWYHPRZCHUJSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN2O4S/c1-4-7-14(23)22-18-15(19(25)26-5-2)11(3)16(27-18)17(24)21-13-9-6-8-12(20)10-13/h6,8-10H,4-5,7H2,1-3H3,(H,21,24)(H,22,23).
What are the key properties of ethyl 2-(butanoylamino)-5-[(3-chlorophenyl)carbamoyl]-4-methylthiophene-3-carboxylate?
ethyl 2-(butanoylamino)-5-[(3-chlorophenyl)carbamoyl]-4-methylthiophene-3-carboxylate has a molecular weight of 408.91 g/mol, XLogP of 4.88, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(butanoylamino)-5-[(3-chlorophenyl)carbamoyl]-4-methylthiophene-3-carboxylate is sourced from PubChem (CID 17061989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).