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

C10H13NO3S — CID 597279

IUPACethyl 5-acetyl-2-amino-4-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(N)sc(C(C)=O)c1C
InChIInChI=1S/C10H13NO3S/c1-4-14-10(13)7-5(2)8(6(3)12)15-9(7)11/h4,11H2,1-3H3
InChIKeyBYBXJRFAEPGDLK-UHFFFAOYSA-N
MW227.28 g/mol
LogP2.02
Rot. Bonds3

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

ethyl 5-acetyl-2-amino-4-methylthiophene-3-carboxylate (PubChem CID 597279) has the molecular formula C10H13NO3S and a molecular weight of 227.28 g/mol. Its IUPAC name is ethyl 5-acetyl-2-amino-4-methylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-acetyl-2-amino-4-methylthiophene-3-carboxylate
PubChem CID597279
Molecular FormulaC10H13NO3S
Molecular Weight227.28 g/mol
Exact Mass227.06
IUPAC Nameethyl 5-acetyl-2-amino-4-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(N)sc(C(C)=O)c1C
InChIInChI=1S/C10H13NO3S/c1-4-14-10(13)7-5(2)8(6(3)12)15-9(7)11/h4,11H2,1-3H3
InChIKeyBYBXJRFAEPGDLK-UHFFFAOYSA-N
XLogP2.02
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.28
LogP ≤ 52.02
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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Related Compounds

Diethyl 5-amino-3-methylthiophene-2,4-dicarboxylate
CID 78537
Ethyl 2-amino-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylate
CID 78262
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
ethyl 2-amino-4H,5H,6H-cyclopenta[b]thiophene-3-carboxylate
CID 264105
Ethyl 2-amino-4-(2-methylpropyl)thiophene-3-carboxylate
CID 3761339
Ethyl 2-amino-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2788860
Ethyl 2-amino-5-ethyl-3-thenoate
CID 78263
Ethyl 2-amino-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 610241
Methyl 2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2756552
1-Methylethyl 2-amino-4,5,6,7-tetrahydro-6-methylbenzo(b)thiophene-3-carboxylate
CID 2850256
methyl 2-amino-5,5-dimethyl-4,7-dihydro-5H-thieno[2,3-c]pyran-3-carboxylate
CID 974814

Frequently Asked Questions

What is the IUPAC name of ethyl 5-acetyl-2-amino-4-methylthiophene-3-carboxylate?
The IUPAC name of ethyl 5-acetyl-2-amino-4-methylthiophene-3-carboxylate (CID 597279) is ethyl 5-acetyl-2-amino-4-methylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 5-acetyl-2-amino-4-methylthiophene-3-carboxylate?
The canonical SMILES for ethyl 5-acetyl-2-amino-4-methylthiophene-3-carboxylate is CCOC(=O)c1c(N)sc(C(C)=O)c1C.
What is the InChIKey of ethyl 5-acetyl-2-amino-4-methylthiophene-3-carboxylate?
The InChIKey is BYBXJRFAEPGDLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO3S/c1-4-14-10(13)7-5(2)8(6(3)12)15-9(7)11/h4,11H2,1-3H3.
What are the key properties of ethyl 5-acetyl-2-amino-4-methylthiophene-3-carboxylate?
ethyl 5-acetyl-2-amino-4-methylthiophene-3-carboxylate has a molecular weight of 227.28 g/mol, XLogP of 2.02, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-acetyl-2-amino-4-methylthiophene-3-carboxylate is sourced from PubChem (CID 597279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).