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

• ChemBase ID: 240812
• Molecular Formular: C17H19NO2S
• Molecular Mass: 301.40326
• Monoisotopic Mass: 301.11364985
• SMILES: c1(c(sc2c1CCC(C2)C)N)C(=O)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C(=O)c1c(N)sc2c1CCC(C2)C
• InChI: InChI=1S/C17H19NO2S/c1-10-3-8-13-14(9-10)21-17(18)15(13)16(19)11-4-6-12(20-2)7-5-11/h4-7,10H,3,8-9,18H2,1-2H3
• InChIKey: ANWFOIFNQMQTJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06363451
• PubChem SID: 164296722
• PubChem CID: 4868419

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.914152
• LogD (pH = 7.4): 4.914152
• Log P: 4.914152
• Molar Refractivity: 86.0317 cm^3
• Polarizability: 32.60353 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.002

Product Information

• Purity: 95%