methyl 3-amino-5-ethynylthiophene-2-carboxylate

C8H7NO2S — CID 59857028

IUPACmethyl 3-amino-5-ethynylthiophene-2-carboxylate
SMILESC#Cc1cc(N)c(C(=O)OC)s1
InChIInChI=1S/C8H7NO2S/c1-3-5-4-6(9)7(12-5)8(10)11-2/h1,4H,9H2,2H3
InChIKeyIWISVJPOCWZGRA-UHFFFAOYSA-N
MW181.22 g/mol
LogP1.10
Rot. Bonds1

About methyl 3-amino-5-ethynylthiophene-2-carboxylate

methyl 3-amino-5-ethynylthiophene-2-carboxylate (PubChem CID 59857028) has the molecular formula C8H7NO2S and a molecular weight of 181.22 g/mol. Its IUPAC name is methyl 3-amino-5-ethynylthiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-5-ethynylthiophene-2-carboxylate
PubChem CID59857028
Molecular FormulaC8H7NO2S
Molecular Weight181.22 g/mol
Exact Mass181.02
IUPAC Namemethyl 3-amino-5-ethynylthiophene-2-carboxylate
SMILESC#Cc1cc(N)c(C(=O)OC)s1
InChIInChI=1S/C8H7NO2S/c1-3-5-4-6(9)7(12-5)8(10)11-2/h1,4H,9H2,2H3
InChIKeyIWISVJPOCWZGRA-UHFFFAOYSA-N
XLogP1.10
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.22
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze methyl 3-amino-5-ethynylthiophene-2-carboxylate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-5-ethynylthiophene-2-carboxylate?
The IUPAC name of methyl 3-amino-5-ethynylthiophene-2-carboxylate (CID 59857028) is methyl 3-amino-5-ethynylthiophene-2-carboxylate.
What is the SMILES notation for methyl 3-amino-5-ethynylthiophene-2-carboxylate?
The canonical SMILES for methyl 3-amino-5-ethynylthiophene-2-carboxylate is C#Cc1cc(N)c(C(=O)OC)s1.
What is the InChIKey of methyl 3-amino-5-ethynylthiophene-2-carboxylate?
The InChIKey is IWISVJPOCWZGRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7NO2S/c1-3-5-4-6(9)7(12-5)8(10)11-2/h1,4H,9H2,2H3.
What are the key properties of methyl 3-amino-5-ethynylthiophene-2-carboxylate?
methyl 3-amino-5-ethynylthiophene-2-carboxylate has a molecular weight of 181.22 g/mol, XLogP of 1.10, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-5-ethynylthiophene-2-carboxylate is sourced from PubChem (CID 59857028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).