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

• ChemBase ID: 2805
• Molecular Formular: C10H9NO6S
• Molecular Mass: 271.24656
• Monoisotopic Mass: 271.01505801
• SMILES: O1Cc2c(CC1)c(c(s2)NC(=O)C(=O)O)C(=O)O
• Canonical SMILES: O=C(C(=O)O)Nc1sc2c(c1C(=O)O)CCOC2
• InChI: InChI=1S/C10H9NO6S/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: SNNOZMNTPOIDSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(carboxyformamido)-4H,5H,7H-thieno[2,3-c]pyran-3-carboxylic acid
• IUPAC Traditional name: C10H9NO6S
• Synonyms: 2-(Oxalyl-Amino)-4,7-Dihydro-5h-Thieno[2,3-C]Pyran-3-Carboxylic Acid

Database IDs

• PubChem SID: 160966253; 46509006
• PubChem CID: 444765

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.836579
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -3.5825217
• LogD (pH = 7.4): -5.3434415
• Log P: 1.4726758
• Molar Refractivity: 60.8986 cm^3
• Polarizability: 22.520704 Å^3
• Polar Surface Area: 112.93 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 0.22
• LOG S: -3.17
• Solubility (Water): 1.84e-01 g/l

DETAILS

DrugBank - DB03102

Drug information: experimental