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

C9H12N2O3S — CID 602880

IUPACethyl 2-amino-5-carbamoyl-4-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(N)sc(C(N)=O)c1C
InChIInChI=1S/C9H12N2O3S/c1-3-14-9(13)5-4(2)6(7(10)12)15-8(5)11/h3,11H2,1-2H3,(H2,10,12)
InChIKeyKZNNKLUXBNFFLZ-UHFFFAOYSA-N
MW228.27 g/mol
LogP0.91
Rot. Bonds3

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

ethyl 2-amino-5-carbamoyl-4-methylthiophene-3-carboxylate (PubChem CID 602880) has the molecular formula C9H12N2O3S and a molecular weight of 228.27 g/mol. Its IUPAC name is ethyl 2-amino-5-carbamoyl-4-methylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-amino-5-carbamoyl-4-methylthiophene-3-carboxylate
PubChem CID602880
Molecular FormulaC9H12N2O3S
Molecular Weight228.27 g/mol
Exact Mass228.06
IUPAC Nameethyl 2-amino-5-carbamoyl-4-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(N)sc(C(N)=O)c1C
InChIInChI=1S/C9H12N2O3S/c1-3-14-9(13)5-4(2)6(7(10)12)15-8(5)11/h3,11H2,1-2H3,(H2,10,12)
InChIKeyKZNNKLUXBNFFLZ-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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Aa(45)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-5-carbamoyl-4-methylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-amino-5-carbamoyl-4-methylthiophene-3-carboxylate (CID 602880) is ethyl 2-amino-5-carbamoyl-4-methylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-amino-5-carbamoyl-4-methylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-amino-5-carbamoyl-4-methylthiophene-3-carboxylate is CCOC(=O)c1c(N)sc(C(N)=O)c1C.
What is the InChIKey of ethyl 2-amino-5-carbamoyl-4-methylthiophene-3-carboxylate?
The InChIKey is KZNNKLUXBNFFLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O3S/c1-3-14-9(13)5-4(2)6(7(10)12)15-8(5)11/h3,11H2,1-2H3,(H2,10,12).
What are the key properties of ethyl 2-amino-5-carbamoyl-4-methylthiophene-3-carboxylate?
ethyl 2-amino-5-carbamoyl-4-methylthiophene-3-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 2-amino-5-carbamoyl-4-methylthiophene-3-carboxylate is sourced from PubChem (CID 602880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).