2-AMINO-4,5,6,7-TETRAHYDRO-BENZO[B]THIOPHENE-3-CARBOXYLIC ACID (4-METHOXY-PHENYL)-AMIDE

The Benzo[b]thiophene-3-carboxamide,2-amino-4,5,6,7-tetrahydro-N-(4-methoxyphenyl)-, with the CAS registry number 83822-33-7, is also known as (2-Amino(4,5,6,7-tetrahydrobenzo[b]thiophen-3-yl))-N-(4-methoxyphenyl)carboxamide. It belongs to the product category of Thiophene. This chemical's molecular formula is C₁₆H₁₈N₂O₂S and molecular weight is 302.39. What's more, its systematic name is 2-amino-N-(4-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Physical properties of Benzo[b]thiophene-3-carboxamide,2-amino-4,5,6,7-tetrahydro-N-(4-methoxyphenyl)- are: (1)ACD/LogP: 3.69; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.36; (4)ACD/LogD (pH 7.4): 4.36; (5)ACD/BCF (pH 5.5): 1214.28; (6)ACD/BCF (pH 7.4): 1214.35; (7)ACD/KOC (pH 5.5): 5614.95; (8)ACD/KOC (pH 7.4): 5615.3; (9)#H bond acceptors: 4; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 61.02 Å²; (13)Index of Refraction: 1.676; (14)Molar Refractivity: 86.91 cm³; (15)Molar Volume: 230.8 cm³; (16)Polarizability: 34.45×10^-24cm³; (17)Surface Tension: 58.5 dyne/cm; (18)Density: 1.309 g/cm³; (19)Flash Point: 236 °C; (20)Enthalpy of Vaporization: 72.84 kJ/mol; (21)Boiling Point: 466.6 °C at 760 mmHg; (22)Vapour Pressure: 6.98E-09 mmHg at 25°C.

Preparation of Benzo[b]thiophene-3-carboxamide,2-amino-4,5,6,7-tetrahydro-N-(4-methoxyphenyl)-: this chemical can be prepared by 2-cyano-2-cyclohexylidene-N-(4-methoxy-phenyl)-acetamide at the temperature of 50 °C. This reaction will need reagents S, Et₂NH and solvent ethanol with the reaction time of 3 hours. The yield is about 65%.

Uses of Benzo[b]thiophene-3-carboxamide,2-amino-4,5,6,7-tetrahydro-N-(4-methoxyphenyl)-: it can be used to produce 3-(4-methoxy-phenyl)-5,6,7,8-tetrahydro-3H-benzo[4,5]thieno[2,3-d]pyrimidin-4-one at the temperature of 95 °C. It will need reagent POCl₃ and solvent toluene with the reaction time of 1 hour. The yield is about 58%.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(c1c2c(sc1N)CCCC2)Nc3ccc(OC)cc3
(2)InChI: InChI=1S/C16H18N2O2S/c1-20-11-8-6-10(7-9-11)18-16(19)14-12-4-2-3-5-13(12)21-15(14)17/h6-9H,2-5,17H2,1H3,(H,18,19)
(3)InChIKey: ZVCHKLYMJWMDHO-UHFFFAOYSA-N