methyl 2-amino-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

• ChemBase ID: 26319
• Molecular Formular: C15H23NO2S
• Molecular Mass: 281.41362
• Monoisotopic Mass: 281.14494998
• SMILES: c1(c(sc2c1CCC(C2)C(CC)(C)C)N)C(=O)OC
• Canonical SMILES: COC(=O)c1c(N)sc2c1CCC(C2)C(CC)(C)C
• InChI: InChI=1S/C15H23NO2S/c1-5-15(2,3)9-6-7-10-11(8-9)19-13(16)12(10)14(17)18-4/h9H,5-8,16H2,1-4H3
• InChIKey: LPKSLOJMDBPGDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-amino-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• IUPAC Traditional name: methyl 2-amino-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• Synonyms: Methyl 2-amino-6-(1,1-dimethylpropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

Database IDs

• MDL Number: MFCD01335810
• PubChem SID: 160989626
• PubChem CID: 2756417

CALCULATED PROPERTIES

• Acid pKa: 18.595566
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.092151
• LogD (pH = 7.4): 5.092151
• Log P: 5.092151
• Molar Refractivity: 79.244 cm^3
• Polarizability: 30.239777 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false