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

• ChemBase ID: 240821
• Molecular Formular: C16H16BrNOS
• Molecular Mass: 350.27334
• Monoisotopic Mass: 349.01359714
• SMILES: c1(c(sc2c1CCC(C2)C)N)C(=O)c1ccc(cc1)Br
• Canonical SMILES: CC1CCc2c(C1)sc(c2C(=O)c1ccc(cc1)Br)N
• InChI: InChI=1S/C16H16BrNOS/c1-9-2-7-12-13(8-9)20-16(18)14(12)15(19)10-3-5-11(17)6-4-10/h3-6,9H,2,7-8,18H2,1H3
• InChIKey: WPAFOYNQSRQPDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-bromobenzoyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-amine
• IUPAC Traditional name: 3-(4-bromobenzoyl)-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)(4-bromophenyl)methanone

Database IDs

• MDL Number: MFCD06363452
• PubChem SID: 164296731
• PubChem CID: 4868420

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.840576
• LogD (pH = 7.4): 5.840576
• Log P: 5.840576
• Molar Refractivity: 87.1913 cm^3
• Polarizability: 32.84186 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.91

Product Information

• Purity: 95%