4-[(3-ethoxycarbonyl-5-ethylthiophen-2-yl)amino]-4-oxobutanoic acid

C13H17NO5S — CID 646237

IUPAC4-[(3-ethoxycarbonyl-5-ethylthiophen-2-yl)amino]-4-oxobutanoic acid
SMILESCCOC(=O)c1cc(CC)sc1NC(=O)CCC(=O)O
InChIInChI=1S/C13H17NO5S/c1-3-8-7-9(13(18)19-4-2)12(20-8)14-10(15)5-6-11(16)17/h7H,3-6H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyLFEISPLBSPYFNH-UHFFFAOYSA-N
MW299.35 g/mol
LogP2.29
Rot. Bonds7

About 4-[(3-ethoxycarbonyl-5-ethylthiophen-2-yl)amino]-4-oxobutanoic acid

4-[(3-ethoxycarbonyl-5-ethylthiophen-2-yl)amino]-4-oxobutanoic acid (PubChem CID 646237) has the molecular formula C13H17NO5S and a molecular weight of 299.35 g/mol. Its IUPAC name is 4-[(3-ethoxycarbonyl-5-ethylthiophen-2-yl)amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[(3-ethoxycarbonyl-5-ethylthiophen-2-yl)amino]-4-oxobutanoic acid
PubChem CID646237
Molecular FormulaC13H17NO5S
Molecular Weight299.35 g/mol
Exact Mass299.08
IUPAC Name4-[(3-ethoxycarbonyl-5-ethylthiophen-2-yl)amino]-4-oxobutanoic acid
SMILESCCOC(=O)c1cc(CC)sc1NC(=O)CCC(=O)O
InChIInChI=1S/C13H17NO5S/c1-3-8-7-9(13(18)19-4-2)12(20-8)14-10(15)5-6-11(16)17/h7H,3-6H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyLFEISPLBSPYFNH-UHFFFAOYSA-N
XLogP2.29
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[3-Ethoxycarbonyl-4-(2-methylpropyl)thiophen-2-yl]carbamoyl]benzoic acid
CID 1353096
4-[(3-Ethoxycarbonyl-5-methylthiophen-2-yl)amino]-4-oxobutanoic acid
CID 831651
4-[(3-ethoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-4-oxobutanoic acid
CID 2862686
6-[(3-methoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 2932515
4-[(3-methoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-4-oxobutanoic acid
CID 4073193
4-{[3-(isopropoxycarbonyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thien-2-yl]amino}-4-oxobutanoic acid
CID 4093727
6-[[3-Ethoxycarbonyl-4-(3-methylphenyl)thiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 4749176
4,5-Dimethyl-2-[[oxo(thiophen-2-yl)methyl]amino]-3-thiophenecarboxylic acid ethyl ester
CID 650856
Ethyl 2-(cyclopropylcarbonylamino)-5-ethylthiophene-3-carboxylate
CID 658822
Ethyl 2-[(2,2-dimethylpropanoyl)amino]-5-phenylthiophene-3-carboxylate
CID 729367
Ethyl 5-ethyl-2-[(phenylacetyl)amino]-3-thiophenecarboxylate
CID 734088
2-[[Acetamido(sulfanylidene)methyl]amino]-5-ethyl-3-thiophenecarboxylic acid ethyl ester
CID 786620

Frequently Asked Questions

What is the IUPAC name of 4-[(3-ethoxycarbonyl-5-ethylthiophen-2-yl)amino]-4-oxobutanoic acid?
The IUPAC name of 4-[(3-ethoxycarbonyl-5-ethylthiophen-2-yl)amino]-4-oxobutanoic acid (CID 646237) is 4-[(3-ethoxycarbonyl-5-ethylthiophen-2-yl)amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[(3-ethoxycarbonyl-5-ethylthiophen-2-yl)amino]-4-oxobutanoic acid?
The canonical SMILES for 4-[(3-ethoxycarbonyl-5-ethylthiophen-2-yl)amino]-4-oxobutanoic acid is CCOC(=O)c1cc(CC)sc1NC(=O)CCC(=O)O.
What is the InChIKey of 4-[(3-ethoxycarbonyl-5-ethylthiophen-2-yl)amino]-4-oxobutanoic acid?
The InChIKey is LFEISPLBSPYFNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO5S/c1-3-8-7-9(13(18)19-4-2)12(20-8)14-10(15)5-6-11(16)17/h7H,3-6H2,1-2H3,(H,14,15)(H,16,17).
What are the key properties of 4-[(3-ethoxycarbonyl-5-ethylthiophen-2-yl)amino]-4-oxobutanoic acid?
4-[(3-ethoxycarbonyl-5-ethylthiophen-2-yl)amino]-4-oxobutanoic acid has a molecular weight of 299.35 g/mol, XLogP of 2.29, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-ethoxycarbonyl-5-ethylthiophen-2-yl)amino]-4-oxobutanoic acid is sourced from PubChem (CID 646237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).