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

• ChemBase ID: 242903
• Molecular Formular: C13H13NOS2
• Molecular Mass: 263.37842
• Monoisotopic Mass: 263.04385604
• SMILES: c1(c(sc2c1CCCC2)N)C(=O)c1sccc1
• Canonical SMILES: Nc1sc2c(c1C(=O)c1cccs1)CCCC2
• InChI: InChI=1S/C13H13NOS2/c14-13-11(12(15)10-6-3-7-16-10)8-4-1-2-5-9(8)17-13/h3,6-7H,1-2,4-5,14H2
• InChIKey: PLVGUPYLMPDNAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06373461
• PubChem SID: 164298813
• PubChem CID: 2535023

CALCULATED PROPERTIES

• Acid pKa: 19.79029
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.6976857
• LogD (pH = 7.4): 4.6976857
• Log P: 4.6976857
• Molar Refractivity: 71.9098 cm^3
• Polarizability: 26.933502 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.16

Product Information

• Purity: 95%