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

• ChemBase ID: 240797
• Molecular Formular: C17H19NO3S
• Molecular Mass: 317.40266
• Monoisotopic Mass: 317.10856447
• SMILES: c1(c(sc2c1CCCC2)N)C(=O)c1cc(cc(c1)OC)OC
• Canonical SMILES: COc1cc(OC)cc(c1)C(=O)c1c(N)sc2c1CCCC2
• InChI: InChI=1S/C17H19NO3S/c1-20-11-7-10(8-12(9-11)21-2)16(19)15-13-5-3-4-6-14(13)22-17(15)18/h7-9H,3-6,18H2,1-2H3
• InChIKey: KGTRUCMMVYOPBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06363449
• PubChem SID: 164296707
• PubChem CID: 2554430

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.469462
• LogD (pH = 7.4): 4.469462
• Log P: 4.469462
• Molar Refractivity: 87.9463 cm^3
• Polarizability: 33.29384 Å^3
• Polar Surface Area: 61.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.471

Product Information

• Purity: 95%