2-amino-N-(prop-2-en-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

• ChemBase ID: 114641
• Molecular Formular: C12H16N2OS
• Molecular Mass: 236.33324
• Monoisotopic Mass: 236.09833414
• SMILES: c1(c(sc2c1CCCC2)N)C(=O)NCC=C
• Canonical SMILES: C=CCNC(=O)c1c(N)sc2c1CCCC2
• InChI: InChI=1S/C12H16N2OS/c1-2-7-14-12(15)10-8-5-3-4-6-9(8)16-11(10)13/h2H,1,3-7,13H2,(H,14,15)
• InChIKey: RKOMSWZGHIYULU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-N-(prop-2-en-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• IUPAC Traditional name: 2-amino-N-(prop-2-en-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• Synonyms: N-Allyl-2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

Database IDs

• MDL Number: MFCD06496412
• PubChem SID: 162101095
• PubChem CID: 4736891

CALCULATED PROPERTIES

• Acid pKa: 15.846105
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.1310158
• LogD (pH = 7.4): 3.1310177
• Log P: 3.1310177
• Molar Refractivity: 67.5822 cm^3
• Polarizability: 24.726242 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.747

Product Information

• Purity: 95+%