N-(1,1-dioxo-2,3-dihydro-1λ6-thiophen-3-yl)-4-(1H-1,2,3,4-tetrazol-1-ylmethyl)benzamide

• ChemBase ID: 830264
• Molecular Formular: C13H13N5O3S
• Molecular Mass: 319.33902
• Monoisotopic Mass: 319.0739103
• SMILES: S1(=O)(=O)CC(NC(=O)c2ccc(Cn3nnnc3)cc2)C=C1
• Canonical SMILES: O=C(c1ccc(cc1)Cn1cnnn1)NC1C=CS(=O)(=O)C1
• InChI: InChI=1S/C13H13N5O3S/c19-13(15-12-5-6-22(20,21)8-12)11-3-1-10(2-4-11)7-18-9-14-16-17-18/h1-6,9,12H,7-8H2,(H,15,19)
• InChIKey: LHGPYBGWFCFOCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)-4-(1H-1,2,3,4-tetrazol-1-ylmethyl)benzamide
• IUPAC Traditional name: N-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)-4-(1,2,3,4-tetrazol-1-ylmethyl)benzamide
• Synonyms: N-(1,1-dioxido-2,3-dihydro-3-thienyl)-4-(1H-tetrazol-1-ylmethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.951805
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.75225073
• LogD (pH = 7.4): -0.75225043
• Log P: -0.75225043
• Molar Refractivity: 92.5834 cm^3
• Polarizability: 30.269918 Å^3
• Polar Surface Area: 106.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.78
• LOG S: -2.17
• Polar Surface Area: 106.84 Å^2
• Rotatable Bonds: 4