2-(1H-pyrrol-1-yl)-4H,5H,7H-thieno[2,3-c]thiopyran-3-carboxylic acid

• ChemBase ID: 250720
• Molecular Formular: C12H11NO2S2
• Molecular Mass: 265.35124
• Monoisotopic Mass: 265.0231206
• SMILES: c1(c(c2c(s1)CSCC2)C(=O)O)n1cccc1
• Canonical SMILES: OC(=O)c1c(sc2c1CCSC2)n1cccc1
• InChI: InChI=1S/C12H11NO2S2/c14-12(15)10-8-3-6-16-7-9(8)17-11(10)13-4-1-2-5-13/h1-2,4-5H,3,6-7H2,(H,14,15)
• InChIKey: VVRYUMXCFLDGRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-pyrrol-1-yl)-4H,5H,7H-thieno[2,3-c]thiopyran-3-carboxylic acid
• IUPAC Traditional name: 2-(pyrrol-1-yl)-4H,5H,7H-thieno[2,3-c]thiopyran-3-carboxylic acid
• Synonyms: 2-(1H-pyrrol-1-yl)-4,7-dihydro-5H-thieno[2,3-c]thiopyran-3-carboxylic acid

Database IDs

• MDL Number: MFCD07685832
• PubChem SID: 164306630
• PubChem CID: 7131406

CALCULATED PROPERTIES

• Acid pKa: 3.4889827
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.41595644
• LogD (pH = 7.4): -1.05798
• Log P: 2.422
• Molar Refractivity: 80.1247 cm^3
• Polarizability: 26.447966 Å^3
• Polar Surface Area: 42.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 169 - 171°C
• Hydrophobicity(logP): 3.232

Product Information

• Purity: 95%