methyl 2-amino-5-phenylthiophene-3-carboxylate

• ChemBase ID: 26650
• Molecular Formular: C12H11NO2S
• Molecular Mass: 233.28624
• Monoisotopic Mass: 233.0510496
• SMILES: c1(c(sc(c1)c1ccccc1)N)C(=O)OC
• Canonical SMILES: COC(=O)c1cc(sc1N)c1ccccc1
• InChI: InChI=1S/C12H11NO2S/c1-15-12(14)9-7-10(16-11(9)13)8-5-3-2-4-6-8/h2-7H,13H2,1H3
• InChIKey: QKYRXLPXSJZIQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-amino-5-phenylthiophene-3-carboxylate
• IUPAC Traditional name: methyl 2-amino-5-phenylthiophene-3-carboxylate
• Synonyms: Methyl 2-amino-5-phenylthiophene-3-carboxylate

Database IDs

• CAS Number: 61325-02-8
• MDL Number: MFCD02090936
• PubChem SID: 160989957
• PubChem CID: 705256

CALCULATED PROPERTIES

• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 17.866055
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.3881662
• LogD (pH = 7.4): 3.3881662
• Log P: 3.3881662
• Molar Refractivity: 63.9697 cm^3
• Polarizability: 25.496733 Å^3

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false