2-(1H-1,2,3,4-tetrazol-1-yl)-4H,5H,6H-cyclopenta[b]thiophene-3-carboxylic acid

• ChemBase ID: 123532
• Molecular Formular: C9H8N4O2S
• Molecular Mass: 236.25042
• Monoisotopic Mass: 236.03679652
• SMILES: c1(c(c2c(s1)CCC2)C(=O)O)n1nnnc1
• Canonical SMILES: OC(=O)c1c2CCCc2sc1n1cnnn1
• InChI: InChI=1S/C9H8N4O2S/c14-9(15)7-5-2-1-3-6(5)16-8(7)13-4-10-11-12-13/h4H,1-3H2,(H,14,15)
• InChIKey: RBUWLBYPDYPHID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-1,2,3,4-tetrazol-1-yl)-4H,5H,6H-cyclopenta[b]thiophene-3-carboxylic acid
• IUPAC Traditional name: 2-(1,2,3,4-tetrazol-1-yl)-4H,5H,6H-cyclopenta[b]thiophene-3-carboxylic acid
• Synonyms: 2-(1H-tetrazol-1-yl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid

Database IDs

• PubChem SID: 162217885
• PubChem CID: 39732824

CALCULATED PROPERTIES

• Acid pKa: 3.4516196
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.2833244
• LogD (pH = 7.4): -1.6344635
• Log P: 1.7548159
• Molar Refractivity: 59.3341 cm^3
• Polarizability: 20.832361 Å^3
• Polar Surface Area: 80.9 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true