5,6-DIMETHYL-3-PHENYL-2-THIOXO-2,3-DIHYDROTHIENO[2,3-D]PYRIMIDIN-4(1H)-ONE

The Thieno[2,3-d]pyrimidin-4(1H)-one,2,3-dihydro-5,6-dimethyl-3-phenyl-2-thioxo-, with CAS registry number 59898-64-5, belongs to the following product category: Thiophene. It has the systematic name of 5,6-dimethyl-3-phenyl-2-thioxo-2,3-dihydrothieno[2,3-d]pyrimidin-4(1H)-one. And the chemical formula of this chemical is C₁₄H₁₂N₂OS₂.

Physical properties of Thieno[2,3-d]pyrimidin-4(1H)-one,2,3-dihydro-5,6-dimethyl-3-phenyl-2-thioxo-: (1)ACD/LogP: 3.29; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.92; (4)ACD/LogD (pH 7.4): 1.15; (5)ACD/BCF (pH 5.5): 61.89; (6)ACD/BCF (pH 7.4): 1.05; (7)ACD/KOC (pH 5.5): 390.8; (8)ACD/KOC (pH 7.4): 6.63; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 83.88 Å²; (13)Index of Refraction: 1.73; (14)Molar Refractivity: 80.82 cm³; (15)Molar Volume: 202.3 cm³; (16)Polarizability: 32.04×10^-24cm³; (17)Surface Tension: 74.3 dyne/cm; (18)Density: 1.42 g/cm³; (19)Flash Point: 238.9 °C; (20)Enthalpy of Vaporization: 73.42 kJ/mol; (21)Boiling Point: 471.5 °C at 760 mmHg; (22)Vapour Pressure: 4.64E-09 mmHg at 25°C.

Preparation: this chemical can be prepared by 4,5-dimethyl-2-(3-phenyl-thioureido)-thiophene-3-carboxylic acid ethyl ester. This reaction will need reagent Na and solvent ethanol. The reaction time is 10 min. The yield is about 96%.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C2c1c(c(sc1NC(=S)N2c3ccccc3)C)C
(2)InChI: InChI=1/C14H12N2OS2/c1-8-9(2)19-12-11(8)13(17)16(14(18)15-12)10-6-4-3-5-7-10/h3-7H,1-2H3,(H,15,18)
(3)InChIKey: BRIBZHXSWJHTQD-UHFFFAOYAV
(4)Std. InChI: InChI=1S/C14H12N2OS2/c1-8-9(2)19-12-11(8)13(17)16(14(18)15-12)10-6-4-3-5-7-10/h3-7H,1-2H3,(H,15,18)
(5)Std. InChIKey: BRIBZHXSWJHTQD-UHFFFAOYSA-N