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

• ChemBase ID: 26303
• Molecular Formular: C14H21NO2S
• Molecular Mass: 267.38704
• Monoisotopic Mass: 267.12929992
• SMILES: c1(c(sc2c1CCC(C2)CC)N)C(=O)OC(C)C
• Canonical SMILES: CCC1CCc2c(C1)sc(c2C(=O)OC(C)C)N
• InChI: InChI=1S/C14H21NO2S/c1-4-9-5-6-10-11(7-9)18-13(15)12(10)14(16)17-8(2)3/h8-9H,4-7,15H2,1-3H3
• InChIKey: GOOBOKVSDZRBAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propan-2-yl 2-amino-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• IUPAC Traditional name: isopropyl 2-amino-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• Synonyms: Isopropyl 2-amino-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

Database IDs

• MDL Number: MFCD01630695
• PubChem SID: 160989610
• PubChem CID: 2866626

CALCULATED PROPERTIES

• Acid pKa: 18.584816
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.833899
• LogD (pH = 7.4): 4.833899
• Log P: 4.833899
• Molar Refractivity: 74.7867 cm^3
• Polarizability: 28.402792 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false