methyl 2-amino-4-(thiophen-2-yl)thiophene-3-carboxylate

• ChemBase ID: 250144
• Molecular Formular: C10H9NO2S2
• Molecular Mass: 239.31396
• Monoisotopic Mass: 239.00747053
• SMILES: c1(c(csc1N)c1sccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(N)scc1c1cccs1
• InChI: InChI=1S/C10H9NO2S2/c1-13-10(12)8-6(5-15-9(8)11)7-3-2-4-14-7/h2-5H,11H2,1H3
• InChIKey: YTPWWVXUJXQDMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-amino-4-(thiophen-2-yl)thiophene-3-carboxylate
• IUPAC Traditional name: methyl 2-amino-4-(thiophen-2-yl)thiophene-3-carboxylate
• Synonyms: methyl 5'-amino-2,3'-bithiophene-4'-carboxylate

Database IDs

• CAS Number: 444907-56-6
• MDL Number: MFCD02176908
• PubChem SID: 164306054
• PubChem CID: 831570

CALCULATED PROPERTIES

• Acid pKa: 17.478838
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.1686082
• LogD (pH = 7.4): 3.1686082
• Log P: 3.1686082
• Molar Refractivity: 61.0755 cm^3
• Polarizability: 24.180498 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.617

Product Information

• Purity: 95%