5-METHYL-4-OXO-3,4-DIHYDRO-THIENO[2,3-D]PYRIMIDINE-6-CARBOXYLIC ACID

The 7-Methyl-5-oxo-9-thia-2, 4-diazabicyclo[4.3.0]nona-2, 7, 10-triene-8-carboxylate, with the CAS registry number 101667-97-4, is also known as Thieno[2, 3-d]pyrimidine-6-carboxylic acid, 4-hydroxy-5-methyl-. This chemical's molecular formula is C₈H₆N₂O₃S and molecular weight is 210.21. What's more, its systematic name is 5-Methyl-4-oxo-3, 4-dihydrothieno[2, 3-d]pyrimidine-6-carboxylic acid. In addition, this chemical may cause inflammation to the skin or other mucous membranes.

Physical properties about 7-Methyl-5-oxo-9-thia-2, 4-diazabicyclo[4.3.0]nona-2, 7, 10-triene-8-carboxylate are: (1)ACD/LogP: 0.58; (2)# of Rule of 5 Violations: 0; (3)ACD/BCF (pH 5.5): 1; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 1; (6)ACD/KOC (pH 7.4): 1; (7)#H bond acceptors: 5; (8)#H bond donors: 2; (9)#Freely Rotating Bonds: 1; (10)Polar Surface Area: 87.21 Å²; (11)Index of Refraction: 1.791; (12)Molar Refractivity: 50.6 cm³; (13)Molar Volume: 119.2 cm³; (14)Polarizability: 20.06×10^-24 cm³; (15)Surface Tension: 76 dyne/cm; (16)Density: 1.76 g/cm³; (17)Flash Point: 299.6 °C; (18)Enthalpy of Vaporization: 90.19 kJ/mol; (19)Boiling Point: 571.8 °C at 760 mmHg; (20)Vapour Pressure: 6.48E-14 mmHg at 25 °C.

Preparation of 7-Methyl-5-oxo-9-thia-2, 4-diazabicyclo[4.3.0]nona-2, 7, 10-triene-8-carboxylate: this chemical is prepared by 5-Methyl-4-oxo-3, 4-dihydro-thieno[2, 3-d]pyrimidine-6-carboxylic acid ethyl ester by heating. The reaction needs reagent Sodium Hydroxide and solvent H₂O. The reaction time is 1.5 hours and the yield is about 82 %.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C(O)c1sc2/N=C\NC(=O)c2c1C
(2) InChI: InChI=1/C8H6N2O3S/c1-3-4-6(11)9-2-10-7(4)14-5(3)8(12)13/h2H,1H3,(H,12,13)(H,9,10,11)
(3) InChIKey: CYNGLBSDKJIAOD-UHFFFAOYAR