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

• ChemBase ID: 1835
• Molecular Formular: C10H9NO5S2
• Molecular Mass: 287.31216
• Monoisotopic Mass: 286.99221439
• SMILES: S1Cc2c(CC1)c(c(s2)NC(=O)C(=O)O)C(=O)O
• Canonical SMILES: O=C(C(=O)O)Nc1sc2c(c1C(=O)O)CCSC2
• InChI: InChI=1S/C10H9NO5S2/c12-7(10(15)16)11-8-6(9(13)14)4-1-2-17-3-5(4)18-8/h1-3H2,(H,11,12)(H,13,14)(H,15,16)
• InChIKey: ZPDVRWNOCOREGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(carboxyformamido)-4H,5H,7H-thieno[2,3-c]thiopyran-3-carboxylic acid
• IUPAC Traditional name: 2-(carboxyformamido)-4H,5H,7H-thieno[2,3-c]thiopyran-3-carboxylic acid
• Synonyms: 2-(Oxalyl-Amino)-4,7-Dihydro-5h-Thieno[2,3-C]Thiopyran-3-Carboxylic Acid

Database IDs

• PubChem SID: 160965290; 46505435
• PubChem CID: 1521

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.9784435
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.619708
• LogD (pH = 7.4): -4.4487977
• Log P: 2.36415
• Molar Refractivity: 67.0302 cm^3
• Polarizability: 24.794712 Å^3
• Polar Surface Area: 103.7 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 0.68
• LOG S: -3.73
• Solubility (Water): 5.30e-02 g/l

DETAILS

DrugBank - DB02072

Drug information: experimental