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

• ChemBase ID: 26302
• Molecular Formular: C14H21NO2S
• Molecular Mass: 267.38704
• Monoisotopic Mass: 267.12929992
• SMILES: c1(c(sc2c1CCC(C2)CC)N)C(=O)OCCC
• Canonical SMILES: CCCOC(=O)c1c(N)sc2c1CCC(C2)CC
• InChI: InChI=1S/C14H21NO2S/c1-3-7-17-14(16)12-10-6-5-9(4-2)8-11(10)18-13(12)15/h9H,3-8,15H2,1-2H3
• InChIKey: UQRUISHFRQNZNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02090934
• PubChem SID: 160989609
• PubChem CID: 3514275

CALCULATED PROPERTIES

• Acid pKa: 18.591911
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.9398465
• LogD (pH = 7.4): 4.9398465
• Log P: 4.9398465
• Molar Refractivity: 74.8919 cm^3
• Polarizability: 28.40278 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false