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

• ChemBase ID: 242393
• Molecular Formular: C17H19NOS
• Molecular Mass: 285.40386
• Monoisotopic Mass: 285.11873523
• SMILES: c1(c(sc2c1CCC(C2)C)N)C(=O)c1cc(ccc1)C
• Canonical SMILES: CC1CCc2c(C1)sc(c2C(=O)c1cccc(c1)C)N
• InChI: InChI=1S/C17H19NOS/c1-10-4-3-5-12(8-10)16(19)15-13-7-6-11(2)9-14(13)20-17(15)18/h3-5,8,11H,6-7,9,18H2,1-2H3
• InChIKey: LVFUJBNKVVMXQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06370781
• PubChem SID: 164298303
• PubChem CID: 4961650

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.585245
• LogD (pH = 7.4): 5.585245
• Log P: 5.585245
• Molar Refractivity: 84.6097 cm^3
• Polarizability: 31.850891 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.506

Product Information

• Purity: 95%