propan-2-yl 2-amino-4H,5H,6H-cyclopenta[b]thiophene-3-carboxylate

• ChemBase ID: 26293
• Molecular Formular: C11H15NO2S
• Molecular Mass: 225.3073
• Monoisotopic Mass: 225.08234973
• SMILES: c1(c(sc2c1CCC2)N)C(=O)OC(C)C
• Canonical SMILES: CC(OC(=O)c1c(N)sc2c1CCC2)C
• InChI: InChI=1S/C11H15NO2S/c1-6(2)14-11(13)9-7-4-3-5-8(7)15-10(9)12/h6H,3-5,12H2,1-2H3
• InChIKey: XZWMTXCBDWFWIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propan-2-yl 2-amino-4H,5H,6H-cyclopenta[b]thiophene-3-carboxylate
• IUPAC Traditional name: isopropyl 2-amino-4H,5H,6H-cyclopenta[b]thiophene-3-carboxylate
• Synonyms: Isopropyl 2-amino-5,6-dihydro-4H-cyclopenta-[b]thiophene-3-carboxylate

Database IDs

• MDL Number: MFCD01921954
• PubChem SID: 160989600
• PubChem CID: 4133710

CALCULATED PROPERTIES

• Acid pKa: 18.606632
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.6577427
• LogD (pH = 7.4): 3.6577427
• Log P: 3.6577427
• Molar Refractivity: 61.0361 cm^3
• Polarizability: 22.899801 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false