N-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}-5-(oxolan-2-yl)thiophene-2-carboxamide

• ChemBase ID: 476874
• Molecular Formular: C13H17N5O2S2
• Molecular Mass: 339.43638
• Monoisotopic Mass: 339.08236681
• SMILES: c1(n(nnn1)C)SCCNC(=O)c1sc(cc1)C1OCCC1
• Canonical SMILES: O=C(c1ccc(s1)C1CCCO1)NCCSc1nnnn1C
• InChI: InChI=1S/C13H17N5O2S2/c1-18-13(15-16-17-18)21-8-6-14-12(19)11-5-4-10(22-11)9-3-2-7-20-9/h4-5,9H,2-3,6-8H2,1H3,(H,14,19)
• InChIKey: ZVYAVMQCNWEBRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}-5-(oxolan-2-yl)thiophene-2-carboxamide
• IUPAC Traditional name: N-{2-[(1-methyl-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}-5-(oxolan-2-yl)thiophene-2-carboxamide
• Synonyms: N-{2-[(1-methyl-1H-tetrazol-5-yl)thio]ethyl}-5-(tetrahydro-2-furanyl)-2-thiophenecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.877848
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.6681926
• LogD (pH = 7.4): 1.6681926
• Log P: 1.6681927
• Molar Refractivity: 99.4864 cm^3
• Polarizability: 32.467506 Å^3
• Polar Surface Area: 81.93 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.0
• LOG S: -2.53
• Polar Surface Area: 81.93 Å^2
• Rotatable Bonds: 6