3-(3-methylbenzoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-amine

• ChemBase ID: 242389
• Molecular Formular: C16H17NOS
• Molecular Mass: 271.37728
• Monoisotopic Mass: 271.10308517
• SMILES: c1(c(sc2c1CCCC2)N)C(=O)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)C(=O)c1c(N)sc2c1CCCC2
• InChI: InChI=1S/C16H17NOS/c1-10-5-4-6-11(9-10)15(18)14-12-7-2-3-8-13(12)19-16(14)17/h4-6,9H,2-3,7-8,17H2,1H3
• InChIKey: ZPRLDCBLJUFUMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-methylbenzoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-amine
• IUPAC Traditional name: 3-(3-methylbenzoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-amine
• Synonyms: (2-amino-4,5,6,7-tetrahydro-1-benzothien-3-yl)(3-methylphenyl)methanone

Database IDs

• MDL Number: MFCD06370780
• PubChem SID: 164298299
• PubChem CID: 2454977

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.298226
• LogD (pH = 7.4): 5.298226
• Log P: 5.298226
• Molar Refractivity: 80.0611 cm^3
• Polarizability: 30.008224 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.987

Product Information

• Purity: 95%