4-O-ethyl 2-O-methyl 5-amino-3-methylthiophene-2,4-dicarboxylate

C10H13NO4S — CID 785129

IUPAC4-O-ethyl 2-O-methyl 5-amino-3-methylthiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1c(N)sc(C(=O)OC)c1C
InChIInChI=1S/C10H13NO4S/c1-4-15-9(12)6-5(2)7(10(13)14-3)16-8(6)11/h4,11H2,1-3H3
InChIKeyNWBZZEHPWCFYSW-UHFFFAOYSA-N
MW243.28 g/mol
LogP1.60
Rot. Bonds3

About 4-O-ethyl 2-O-methyl 5-amino-3-methylthiophene-2,4-dicarboxylate

4-O-ethyl 2-O-methyl 5-amino-3-methylthiophene-2,4-dicarboxylate (PubChem CID 785129) has the molecular formula C10H13NO4S and a molecular weight of 243.28 g/mol. Its IUPAC name is 4-O-ethyl 2-O-methyl 5-amino-3-methylthiophene-2,4-dicarboxylate.

Molecular Properties

Compound Name4-O-ethyl 2-O-methyl 5-amino-3-methylthiophene-2,4-dicarboxylate
PubChem CID785129
Molecular FormulaC10H13NO4S
Molecular Weight243.28 g/mol
Exact Mass243.06
IUPAC Name4-O-ethyl 2-O-methyl 5-amino-3-methylthiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1c(N)sc(C(=O)OC)c1C
InChIInChI=1S/C10H13NO4S/c1-4-15-9(12)6-5(2)7(10(13)14-3)16-8(6)11/h4,11H2,1-3H3
InChIKeyNWBZZEHPWCFYSW-UHFFFAOYSA-N
XLogP1.60
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.28
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 4-O-ethyl 2-O-methyl 5-amino-3-methylthiophene-2,4-dicarboxylate?
The IUPAC name of 4-O-ethyl 2-O-methyl 5-amino-3-methylthiophene-2,4-dicarboxylate (CID 785129) is 4-O-ethyl 2-O-methyl 5-amino-3-methylthiophene-2,4-dicarboxylate.
What is the SMILES notation for 4-O-ethyl 2-O-methyl 5-amino-3-methylthiophene-2,4-dicarboxylate?
The canonical SMILES for 4-O-ethyl 2-O-methyl 5-amino-3-methylthiophene-2,4-dicarboxylate is CCOC(=O)c1c(N)sc(C(=O)OC)c1C.
What is the InChIKey of 4-O-ethyl 2-O-methyl 5-amino-3-methylthiophene-2,4-dicarboxylate?
The InChIKey is NWBZZEHPWCFYSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO4S/c1-4-15-9(12)6-5(2)7(10(13)14-3)16-8(6)11/h4,11H2,1-3H3.
What are the key properties of 4-O-ethyl 2-O-methyl 5-amino-3-methylthiophene-2,4-dicarboxylate?
4-O-ethyl 2-O-methyl 5-amino-3-methylthiophene-2,4-dicarboxylate has a molecular weight of 243.28 g/mol, XLogP of 1.60, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-ethyl 2-O-methyl 5-amino-3-methylthiophene-2,4-dicarboxylate is sourced from PubChem (CID 785129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).