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

• ChemBase ID: 26322
• Molecular Formular: C12H18N2OS
• Molecular Mass: 238.34912
• Monoisotopic Mass: 238.11398421
• SMILES: c1(c(sc2c1CCC(C2)CCC)N)C(=O)N
• Canonical SMILES: CCCC1CCc2c(C1)sc(c2C(=O)N)N
• InChI: InChI=1S/C12H18N2OS/c1-2-3-7-4-5-8-9(6-7)16-12(14)10(8)11(13)15/h7H,2-6,14H2,1H3,(H2,13,15)
• InChIKey: GRAQHIIJRKEFBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-6-propyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• IUPAC Traditional name: 2-amino-6-propyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• Synonyms: 2-Amino-6-propyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

Database IDs

• MDL Number: MFCD01993617
• PubChem SID: 160989629
• PubChem CID: 2887357

CALCULATED PROPERTIES

• Acid pKa: 15.3737755
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.352248
• LogD (pH = 7.4): 3.3522482
• Log P: 3.3522482
• Molar Refractivity: 67.2734 cm^3
• Polarizability: 24.971804 Å^3
• Polar Surface Area: 69.11 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false