ethyl 3-amino-4-carbamoyl-5-methylthiophene-2-carboxylate

C9H12N2O3S — CID 5339440

IUPACethyl 3-amino-4-carbamoyl-5-methylthiophene-2-carboxylate
SMILESCCOC(=O)c1sc(C)c(C(N)=O)c1N
InChIInChI=1S/C9H12N2O3S/c1-3-14-9(13)7-6(10)5(8(11)12)4(2)15-7/h3,10H2,1-2H3,(H2,11,12)
InChIKeyUJROXKWJTQWVNU-UHFFFAOYSA-N
MW228.27 g/mol
LogP0.91
Rot. Bonds3

About ethyl 3-amino-4-carbamoyl-5-methylthiophene-2-carboxylate

ethyl 3-amino-4-carbamoyl-5-methylthiophene-2-carboxylate (PubChem CID 5339440) has the molecular formula C9H12N2O3S and a molecular weight of 228.27 g/mol. Its IUPAC name is ethyl 3-amino-4-carbamoyl-5-methylthiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-amino-4-carbamoyl-5-methylthiophene-2-carboxylate
PubChem CID5339440
Molecular FormulaC9H12N2O3S
Molecular Weight228.27 g/mol
Exact Mass228.06
IUPAC Nameethyl 3-amino-4-carbamoyl-5-methylthiophene-2-carboxylate
SMILESCCOC(=O)c1sc(C)c(C(N)=O)c1N
InChIInChI=1S/C9H12N2O3S/c1-3-14-9(13)7-6(10)5(8(11)12)4(2)15-7/h3,10H2,1-2H3,(H2,11,12)
InChIKeyUJROXKWJTQWVNU-UHFFFAOYSA-N
XLogP0.91
TPSA95.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.27
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-4-carbamoyl-5-methylthiophene-2-carboxylate?
The IUPAC name of ethyl 3-amino-4-carbamoyl-5-methylthiophene-2-carboxylate (CID 5339440) is ethyl 3-amino-4-carbamoyl-5-methylthiophene-2-carboxylate.
What is the SMILES notation for ethyl 3-amino-4-carbamoyl-5-methylthiophene-2-carboxylate?
The canonical SMILES for ethyl 3-amino-4-carbamoyl-5-methylthiophene-2-carboxylate is CCOC(=O)c1sc(C)c(C(N)=O)c1N.
What is the InChIKey of ethyl 3-amino-4-carbamoyl-5-methylthiophene-2-carboxylate?
The InChIKey is UJROXKWJTQWVNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O3S/c1-3-14-9(13)7-6(10)5(8(11)12)4(2)15-7/h3,10H2,1-2H3,(H2,11,12).
What are the key properties of ethyl 3-amino-4-carbamoyl-5-methylthiophene-2-carboxylate?
ethyl 3-amino-4-carbamoyl-5-methylthiophene-2-carboxylate has a molecular weight of 228.27 g/mol, XLogP of 0.91, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-4-carbamoyl-5-methylthiophene-2-carboxylate is sourced from PubChem (CID 5339440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).