N-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

• ChemBase ID: 779415
• Molecular Formular: C14H17N3OS2
• Molecular Mass: 307.43428
• Monoisotopic Mass: 307.08130418
• SMILES: c1(sc2c(c1)CCCC2)C(=O)NCCc1nnc(s1)C
• Canonical SMILES: Cc1nnc(s1)CCNC(=O)c1cc2c(s1)CCCC2
• InChI: InChI=1S/C14H17N3OS2/c1-9-16-17-13(19-9)6-7-15-14(18)12-8-10-4-2-3-5-11(10)20-12/h8H,2-7H2,1H3,(H,15,18)
• InChIKey: SHVJWYKXSSHUMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
• IUPAC Traditional name: N-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
• Synonyms: N-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.655241
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4778974
• LogD (pH = 7.4): 2.4779003
• Log P: 2.4779003
• Molar Refractivity: 82.7542 cm^3
• Polarizability: 30.325514 Å^3
• Polar Surface Area: 54.88 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.51
• LOG S: -3.59
• Polar Surface Area: 54.88 Å^2
• Rotatable Bonds: 4