2-[2-(5-amino-1H-1,2,3,4-tetrazol-1-yl)acetamido]-N-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

• ChemBase ID: 432531
• Molecular Formular: C14H19N7O2S
• Molecular Mass: 349.41136
• Monoisotopic Mass: 349.13209388
• SMILES: c1(c(c2c(s1)CCCC2)C(=O)NCC)NC(=O)Cn1c(nnn1)N
• Canonical SMILES: CCNC(=O)c1c(NC(=O)Cn2nnnc2N)sc2c1CCCC2
• InChI: InChI=1S/C14H19N7O2S/c1-2-16-12(23)11-8-5-3-4-6-9(8)24-13(11)17-10(22)7-21-14(15)18-19-20-21/h2-7H2,1H3,(H,16,23)(H,17,22)(H2,15,18,20)
• InChIKey: YIILQJFBIAKADU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(5-amino-1H-1,2,3,4-tetrazol-1-yl)acetamido]-N-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• IUPAC Traditional name: 2-[2-(5-amino-1,2,3,4-tetrazol-1-yl)acetamido]-N-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• Synonyms: 2-{[(5-amino-1H-tetrazol-1-yl)acetyl]amino}-N-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.097724
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 1.7325658
• LogD (pH = 7.4): 1.73175
• Log P: 1.7325768
• Molar Refractivity: 104.4799 cm^3
• Polarizability: 32.84524 Å^3
• Polar Surface Area: 127.82 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 1.53
• LOG S: -3.06
• Polar Surface Area: 127.82 Å^2
• Rotatable Bonds: 5