ethyl 2-[(2,4-diamino-4-oxobutanoyl)amino]-5-methylthiophene-3-carboxylate

C12H17N3O4S — CID 63616688

IUPACethyl 2-[(2,4-diamino-4-oxobutanoyl)amino]-5-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1cc(C)sc1NC(=O)C(N)CC(N)=O
InChIInChI=1S/C12H17N3O4S/c1-3-19-12(18)7-4-6(2)20-11(7)15-10(17)8(13)5-9(14)16/h4,8H,3,5,13H2,1-2H3,(H2,14,16)(H,15,17)
InChIKeyZYWUPASCJJNAJP-UHFFFAOYSA-N
MW299.35 g/mol
LogP0.37
Rot. Bonds6

About ethyl 2-[(2,4-diamino-4-oxobutanoyl)amino]-5-methylthiophene-3-carboxylate

ethyl 2-[(2,4-diamino-4-oxobutanoyl)amino]-5-methylthiophene-3-carboxylate (PubChem CID 63616688) has the molecular formula C12H17N3O4S and a molecular weight of 299.35 g/mol. Its IUPAC name is ethyl 2-[(2,4-diamino-4-oxobutanoyl)amino]-5-methylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(2,4-diamino-4-oxobutanoyl)amino]-5-methylthiophene-3-carboxylate
PubChem CID63616688
Molecular FormulaC12H17N3O4S
Molecular Weight299.35 g/mol
Exact Mass299.09
IUPAC Nameethyl 2-[(2,4-diamino-4-oxobutanoyl)amino]-5-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1cc(C)sc1NC(=O)C(N)CC(N)=O
InChIInChI=1S/C12H17N3O4S/c1-3-19-12(18)7-4-6(2)20-11(7)15-10(17)8(13)5-9(14)16/h4,8H,3,5,13H2,1-2H3,(H2,14,16)(H,15,17)
InChIKeyZYWUPASCJJNAJP-UHFFFAOYSA-N
XLogP0.37
TPSA124.51 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 50.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-5-methylthiophene-3-carboxylate
CID 63618206
ethyl 2-(2-bromobutanoylamino)-5-methylthiophene-3-carboxylate
CID 63617193
ethyl 2-[(2-aminoacetyl)amino]-5-methylthiophene-3-carboxylate
CID 63619076
ethyl 2-[(2-amino-2-methylpropanoyl)amino]-5-methylthiophene-3-carboxylate
CID 63618036
ethyl 5-methyl-2-(thiadiazole-4-carbonylamino)thiophene-3-carboxylate
CID 65216558
ethyl 2-[(1-aminocyclopropanecarbonyl)amino]-5-methylthiophene-3-carboxylate
CID 65457704
ethyl 5-methyl-2-(propylcarbamoylamino)thiophene-3-carboxylate
CID 63616856
4-[(3-ethoxycarbonyl-5-methylthiophen-2-yl)amino]-4-oxobutanoic acid
CID 831651
ethyl 2-[(4-bromobenzoyl)amino]-5-methylthiophene-3-carboxylate
CID 1038105
ethyl 2-[(5-ethylthiophene-2-carbonyl)amino]-5-methylthiophene-3-carboxylate
CID 60794403
ethyl 2-[(2-fluorobenzoyl)amino]-5-methylthiophene-3-carboxylate
CID 759964
6-[(3-ethoxycarbonyl-5-methylthiophen-2-yl)amino]-6-oxohexanoic acid
CID 63618723

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2,4-diamino-4-oxobutanoyl)amino]-5-methylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[(2,4-diamino-4-oxobutanoyl)amino]-5-methylthiophene-3-carboxylate (CID 63616688) is ethyl 2-[(2,4-diamino-4-oxobutanoyl)amino]-5-methylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[(2,4-diamino-4-oxobutanoyl)amino]-5-methylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[(2,4-diamino-4-oxobutanoyl)amino]-5-methylthiophene-3-carboxylate is CCOC(=O)c1cc(C)sc1NC(=O)C(N)CC(N)=O.
What is the InChIKey of ethyl 2-[(2,4-diamino-4-oxobutanoyl)amino]-5-methylthiophene-3-carboxylate?
The InChIKey is ZYWUPASCJJNAJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O4S/c1-3-19-12(18)7-4-6(2)20-11(7)15-10(17)8(13)5-9(14)16/h4,8H,3,5,13H2,1-2H3,(H2,14,16)(H,15,17).
What are the key properties of ethyl 2-[(2,4-diamino-4-oxobutanoyl)amino]-5-methylthiophene-3-carboxylate?
ethyl 2-[(2,4-diamino-4-oxobutanoyl)amino]-5-methylthiophene-3-carboxylate has a molecular weight of 299.35 g/mol, XLogP of 0.37, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2,4-diamino-4-oxobutanoyl)amino]-5-methylthiophene-3-carboxylate is sourced from PubChem (CID 63616688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).