methyl 2-amino-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

• ChemBase ID: 26300
• Molecular Formular: C12H17NO2S
• Molecular Mass: 239.33388
• Monoisotopic Mass: 239.09799979
• SMILES: c1(c(sc2c1CCC(C2)CC)N)C(=O)OC
• Canonical SMILES: CCC1CCc2c(C1)sc(c2C(=O)OC)N
• InChI: InChI=1S/C12H17NO2S/c1-3-7-4-5-8-9(6-7)16-11(13)10(8)12(14)15-2/h7H,3-6,13H2,1-2H3
• InChIKey: OAGCBMZNJLDSNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-amino-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• IUPAC Traditional name: methyl 2-amino-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• Synonyms: Methyl 2-amino-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

Database IDs

• MDL Number: MFCD01114963
• PubChem SID: 160989607
• PubChem CID: 2756429

CALCULATED PROPERTIES

• Acid pKa: 18.60006
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.0605164
• LogD (pH = 7.4): 4.0605164
• Log P: 4.0605164
• Molar Refractivity: 65.6193 cm^3
• Polarizability: 24.732508 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