3-benzoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-amine

• ChemBase ID: 242898
• Molecular Formular: C16H17NOS
• Molecular Mass: 271.37728
• Monoisotopic Mass: 271.10308517
• SMILES: c1(c(sc2c1CCC(C2)C)N)C(=O)c1ccccc1
• Canonical SMILES: CC1CCc2c(C1)sc(c2C(=O)c1ccccc1)N
• InChI: InChI=1S/C16H17NOS/c1-10-7-8-12-13(9-10)19-16(17)14(12)15(18)11-5-3-2-4-6-11/h2-6,10H,7-9,17H2,1H3
• InChIKey: MOGSGHDYFNBOLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06373462
• PubChem SID: 164298808
• PubChem CID: 4961685

CALCULATED PROPERTIES

• Rotatable Bonds: 2
• Lipinski's Rule of Five: false
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.0718236
• LogD (pH = 7.4): 5.0718236
• Log P: 5.0718236
• Molar Refractivity: 79.5685 cm^3
• Polarizability: 30.085852 Å^3
• Polar Surface Area: 43.09 Å^2

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.007

Product Information

• Purity: 95%