methyl 4-acetyl-5-amino-3-methylthiophene-2-carboxylate

C9H11NO3S — CID 65354883

IUPACmethyl 4-acetyl-5-amino-3-methylthiophene-2-carboxylate
SMILESCOC(=O)c1sc(N)c(C(C)=O)c1C
InChIInChI=1S/C9H11NO3S/c1-4-6(5(2)11)8(10)14-7(4)9(12)13-3/h10H2,1-3H3
InChIKeyKBJNIGRWHBJESB-UHFFFAOYSA-N
MW213.26 g/mol
LogP1.63
Rot. Bonds2

About methyl 4-acetyl-5-amino-3-methylthiophene-2-carboxylate

methyl 4-acetyl-5-amino-3-methylthiophene-2-carboxylate (PubChem CID 65354883) has the molecular formula C9H11NO3S and a molecular weight of 213.26 g/mol. Its IUPAC name is methyl 4-acetyl-5-amino-3-methylthiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-acetyl-5-amino-3-methylthiophene-2-carboxylate
PubChem CID65354883
Molecular FormulaC9H11NO3S
Molecular Weight213.26 g/mol
Exact Mass213.05
IUPAC Namemethyl 4-acetyl-5-amino-3-methylthiophene-2-carboxylate
SMILESCOC(=O)c1sc(N)c(C(C)=O)c1C
InChIInChI=1S/C9H11NO3S/c1-4-6(5(2)11)8(10)14-7(4)9(12)13-3/h10H2,1-3H3
InChIKeyKBJNIGRWHBJESB-UHFFFAOYSA-N
XLogP1.63
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.26
LogP ≤ 51.63
H-Bond Donors ≤ 51
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 methyl 4-acetyl-5-amino-3-methylthiophene-2-carboxylate?
The IUPAC name of methyl 4-acetyl-5-amino-3-methylthiophene-2-carboxylate (CID 65354883) is methyl 4-acetyl-5-amino-3-methylthiophene-2-carboxylate.
What is the SMILES notation for methyl 4-acetyl-5-amino-3-methylthiophene-2-carboxylate?
The canonical SMILES for methyl 4-acetyl-5-amino-3-methylthiophene-2-carboxylate is COC(=O)c1sc(N)c(C(C)=O)c1C.
What is the InChIKey of methyl 4-acetyl-5-amino-3-methylthiophene-2-carboxylate?
The InChIKey is KBJNIGRWHBJESB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO3S/c1-4-6(5(2)11)8(10)14-7(4)9(12)13-3/h10H2,1-3H3.
What are the key properties of methyl 4-acetyl-5-amino-3-methylthiophene-2-carboxylate?
methyl 4-acetyl-5-amino-3-methylthiophene-2-carboxylate has a molecular weight of 213.26 g/mol, XLogP of 1.63, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-acetyl-5-amino-3-methylthiophene-2-carboxylate is sourced from PubChem (CID 65354883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).