methyl 2-amino-5-benzylthiophene-3-carboxylate

• ChemBase ID: 26653
• Molecular Formular: C13H13NO2S
• Molecular Mass: 247.31282
• Monoisotopic Mass: 247.06669966
• SMILES: c1(c(sc(c1)Cc1ccccc1)N)C(=O)OC
• Canonical SMILES: COC(=O)c1cc(sc1N)Cc1ccccc1
• InChI: InChI=1S/C13H13NO2S/c1-16-13(15)11-8-10(17-12(11)14)7-9-5-3-2-4-6-9/h2-6,8H,7,14H2,1H3
• InChIKey: YKXDEESISYXCCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01922019
• PubChem SID: 160989960
• PubChem CID: 903831

CALCULATED PROPERTIES

• Acid pKa: 18.250006
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.9684682
• LogD (pH = 7.4): 3.9684682
• Log P: 3.9684682
• Molar Refractivity: 68.7247 cm^3
• Polarizability: 25.912466 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false