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

• ChemBase ID: 242914
• Molecular Formular: C14H15NO2S
• Molecular Mass: 261.3394
• Monoisotopic Mass: 261.08234973
• SMILES: c1(c(sc2c1CCC(C2)C)N)C(=O)c1occc1
• Canonical SMILES: CC1CCc2c(C1)sc(c2C(=O)c1ccco1)N
• InChI: InChI=1S/C14H15NO2S/c1-8-4-5-9-11(7-8)18-14(15)12(9)13(16)10-3-2-6-17-10/h2-3,6,8H,4-5,7,15H2,1H3
• InChIKey: ZWYBVFASNDKXOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06373460
• PubChem SID: 164298824
• PubChem CID: 4961686

CALCULATED PROPERTIES

• Acid pKa: 19.486542
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.13207
• LogD (pH = 7.4): 4.13207
• Log P: 4.13207
• Molar Refractivity: 71.9594 cm^3
• Polarizability: 26.978718 Å^3
• Polar Surface Area: 56.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.183

Product Information

• Purity: 95%