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

C12H15NO5S — CID 831651

IUPAC4-[(3-ethoxycarbonyl-5-methylthiophen-2-yl)amino]-4-oxobutanoic acid
SMILESCCOC(=O)c1cc(C)sc1NC(=O)CCC(=O)O
InChIInChI=1S/C12H15NO5S/c1-3-18-12(17)8-6-7(2)19-11(8)13-9(14)4-5-10(15)16/h6H,3-5H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyGVDPQPOUNNCBEI-UHFFFAOYSA-N
MW285.32 g/mol
LogP2.04
Rot. Bonds6

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

4-[(3-ethoxycarbonyl-5-methylthiophen-2-yl)amino]-4-oxobutanoic acid (PubChem CID 831651) has the molecular formula C12H15NO5S and a molecular weight of 285.32 g/mol. Its IUPAC name is 4-[(3-ethoxycarbonyl-5-methylthiophen-2-yl)amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[(3-ethoxycarbonyl-5-methylthiophen-2-yl)amino]-4-oxobutanoic acid
PubChem CID831651
Molecular FormulaC12H15NO5S
Molecular Weight285.32 g/mol
Exact Mass285.07
IUPAC Name4-[(3-ethoxycarbonyl-5-methylthiophen-2-yl)amino]-4-oxobutanoic acid
SMILESCCOC(=O)c1cc(C)sc1NC(=O)CCC(=O)O
InChIInChI=1S/C12H15NO5S/c1-3-18-12(17)8-6-7(2)19-11(8)13-9(14)4-5-10(15)16/h6H,3-5H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyGVDPQPOUNNCBEI-UHFFFAOYSA-N
XLogP2.04
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.32
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

6-[(3-ethoxycarbonyl-5-methylthiophen-2-yl)amino]-6-oxohexanoic acid
CID 63618723
ethyl 2-[(2-aminoacetyl)amino]-5-methylthiophene-3-carboxylate
CID 63619076
2-[2-[(3-ethoxycarbonyl-5-methylthiophen-2-yl)amino]-2-oxoethyl]sulfanylacetic acid
CID 104569937
ethyl 5-methyl-2-[(2-thiophen-2-ylacetyl)amino]thiophene-3-carboxylate
CID 17173072
ethyl 2-[(2-amino-2-methylpropanoyl)amino]-5-methylthiophene-3-carboxylate
CID 63618036
ethyl 2-(butanoylamino)-5-phenylthiophene-3-carboxylate
CID 949199
4-[(3-ethoxycarbonyl-5-methylthiophen-2-yl)sulfamoyl]butanoic acid
CID 63618726
ethyl 5-methyl-2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]thiophene-3-carboxylate
CID 22197629
ethyl 2-[(1-aminocyclopropanecarbonyl)amino]-5-methylthiophene-3-carboxylate
CID 65457704
ethyl 5-methyl-2-(propylcarbamoylamino)thiophene-3-carboxylate
CID 63616856
ethyl 5-methyl-2-[[2-(tetrazol-1-yl)acetyl]amino]thiophene-3-carboxylate
CID 60795222
ethyl 2-(2-bromobutanoylamino)-5-methylthiophene-3-carboxylate
CID 63617193

Frequently Asked Questions

What is the IUPAC name of 4-[(3-ethoxycarbonyl-5-methylthiophen-2-yl)amino]-4-oxobutanoic acid?
The IUPAC name of 4-[(3-ethoxycarbonyl-5-methylthiophen-2-yl)amino]-4-oxobutanoic acid (CID 831651) is 4-[(3-ethoxycarbonyl-5-methylthiophen-2-yl)amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[(3-ethoxycarbonyl-5-methylthiophen-2-yl)amino]-4-oxobutanoic acid?
The canonical SMILES for 4-[(3-ethoxycarbonyl-5-methylthiophen-2-yl)amino]-4-oxobutanoic acid is CCOC(=O)c1cc(C)sc1NC(=O)CCC(=O)O.
What is the InChIKey of 4-[(3-ethoxycarbonyl-5-methylthiophen-2-yl)amino]-4-oxobutanoic acid?
The InChIKey is GVDPQPOUNNCBEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO5S/c1-3-18-12(17)8-6-7(2)19-11(8)13-9(14)4-5-10(15)16/h6H,3-5H2,1-2H3,(H,13,14)(H,15,16).
What are the key properties of 4-[(3-ethoxycarbonyl-5-methylthiophen-2-yl)amino]-4-oxobutanoic acid?
4-[(3-ethoxycarbonyl-5-methylthiophen-2-yl)amino]-4-oxobutanoic acid has a molecular weight of 285.32 g/mol, XLogP of 2.04, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-ethoxycarbonyl-5-methylthiophen-2-yl)amino]-4-oxobutanoic acid is sourced from PubChem (CID 831651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).