N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}-2,3-dihydro-1-benzothiophene-2-carboxamide

• ChemBase ID: 768166
• Molecular Formular: C15H17N3OS3
• Molecular Mass: 351.50998
• Monoisotopic Mass: 351.05337518
• SMILES: s1c(nnc1C)SCCCNC(=O)C1Sc2c(C1)cccc2
• Canonical SMILES: Cc1nnc(s1)SCCCNC(=O)C1Cc2c(S1)cccc2
• InChI: InChI=1S/C15H17N3OS3/c1-10-17-18-15(21-10)20-8-4-7-16-14(19)13-9-11-5-2-3-6-12(11)22-13/h2-3,5-6,13H,4,7-9H2,1H3,(H,16,19)
• InChIKey: OYHJIFJGUSRYDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}-2,3-dihydro-1-benzothiophene-2-carboxamide
• IUPAC Traditional name: N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}-2,3-dihydro-1-benzothiophene-2-carboxamide
• Synonyms: N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]propyl}-2,3-dihydro-1-benzothiophene-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.659064
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4051688
• LogD (pH = 7.4): 2.4051712
• Log P: 2.4051712
• Molar Refractivity: 95.8306 cm^3
• Polarizability: 36.266144 Å^3
• Polar Surface Area: 54.88 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.8
• LOG S: -4.15
• Polar Surface Area: 54.88 Å^2
• Rotatable Bonds: 6