dimethyl 5-amino-3-methylthiophene-2,4-dicarboxylate

C9H11NO4S — CID 607607

IUPACdimethyl 5-amino-3-methylthiophene-2,4-dicarboxylate
SMILESCOC(=O)c1sc(N)c(C(=O)OC)c1C
InChIInChI=1S/C9H11NO4S/c1-4-5(8(11)13-2)7(10)15-6(4)9(12)14-3/h10H2,1-3H3
InChIKeyJNLHLSOENLVUIJ-UHFFFAOYSA-N
MW229.26 g/mol
LogP1.21
Rot. Bonds2

About dimethyl 5-amino-3-methylthiophene-2,4-dicarboxylate

dimethyl 5-amino-3-methylthiophene-2,4-dicarboxylate (PubChem CID 607607) has the molecular formula C9H11NO4S and a molecular weight of 229.26 g/mol. Its IUPAC name is dimethyl 5-amino-3-methylthiophene-2,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-amino-3-methylthiophene-2,4-dicarboxylate
PubChem CID607607
Molecular FormulaC9H11NO4S
Molecular Weight229.26 g/mol
Exact Mass229.04
IUPAC Namedimethyl 5-amino-3-methylthiophene-2,4-dicarboxylate
SMILESCOC(=O)c1sc(N)c(C(=O)OC)c1C
InChIInChI=1S/C9H11NO4S/c1-4-5(8(11)13-2)7(10)15-6(4)9(12)14-3/h10H2,1-3H3
InChIKeyJNLHLSOENLVUIJ-UHFFFAOYSA-N
XLogP1.21
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.26
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze dimethyl 5-amino-3-methylthiophene-2,4-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Diethyl 5-amino-3-methylthiophene-2,4-dicarboxylate
CID 78537
Ethyl 2-amino-5-carbamoyl-4-methylthiophene-3-carboxylate
CID 602880
ethyl 2-amino-4H,5H,7H-thieno(2,3-c)thiopyran-3-carboxylate
CID 4961635
Methyl 5-amino-4-cyano-3-methylthiophene-2-carboxylate
CID 596903
Ethyl 5-acetyl-2-amino-4-methylthiophene-3-carboxylate
CID 597279
Methyl-2-amino-5-methyl-3-thiophenecarboxylate
CID 675878
methyl 2-amino-5,5-dimethyl-4,7-dihydro-5H-thieno[2,3-c]pyran-3-carboxylate
CID 974814
Diethyl 5-acetamido-3-methylthiophene-2,4-dicarboxylate
CID 291812
4-Ethyl 2-(2-methoxyethyl) 5-amino-3-methylthiophene-2,4-dicarboxylate
CID 1573152
Ethyl 5-amino-4-carbamoyl-3-methylthiophene-2-carboxylate
CID 611221
Ethyl 2-amino-4,5-dimethyl3-thenoate
CID 78536
Ethyl 5-amino-4-cyano-3-methylthiophene-2-carboxylate
CID 610877

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-amino-3-methylthiophene-2,4-dicarboxylate?
The IUPAC name of dimethyl 5-amino-3-methylthiophene-2,4-dicarboxylate (CID 607607) is dimethyl 5-amino-3-methylthiophene-2,4-dicarboxylate.
What is the SMILES notation for dimethyl 5-amino-3-methylthiophene-2,4-dicarboxylate?
The canonical SMILES for dimethyl 5-amino-3-methylthiophene-2,4-dicarboxylate is COC(=O)c1sc(N)c(C(=O)OC)c1C.
What is the InChIKey of dimethyl 5-amino-3-methylthiophene-2,4-dicarboxylate?
The InChIKey is JNLHLSOENLVUIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO4S/c1-4-5(8(11)13-2)7(10)15-6(4)9(12)14-3/h10H2,1-3H3.
What are the key properties of dimethyl 5-amino-3-methylthiophene-2,4-dicarboxylate?
dimethyl 5-amino-3-methylthiophene-2,4-dicarboxylate has a molecular weight of 229.26 g/mol, XLogP of 1.21, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-amino-3-methylthiophene-2,4-dicarboxylate is sourced from PubChem (CID 607607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).