The Benzo[b]thiophene-3-carboxamide,2-amino-4,5,6,7-tetrahydro-6-methyl- is an organic compound with the formula C10H14N2OS. The IUPAC name of this chemical is (6R)-2-amino-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide. With the CAS registry number 95211-68-0, it is also named as 2-Amino-6-methyl-4,5,6,7-tetrahydro-benzo[b]thiophene-3-carboxylic acid amide.
The other characteristics of Benzo[b]thiophene-3-carboxamide,2-amino-4,5,6,7-tetrahydro-6-methyl- can be summarized as: (1)ACD/LogP: 2.39; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.06; (4)ACD/LogD (pH 7.4): 3.06; (5)ACD/BCF (pH 5.5): 124.49; (6)ACD/BCF (pH 7.4): 124.5; (7)ACD/KOC (pH 5.5): 1099.74; (8)ACD/KOC (pH 7.4): 1099.84; (9)#H bond acceptors: 3; (10)#H bond donors: 4; (11)#Freely Rotating Bonds: 2; (12)Index of Refraction: 1.629; (13)Molar Refractivity: 59.29 cm3; (14)Molar Volume: 166.7 cm3; (15)Polarizability: 23.5×10-24 cm3; (16)Surface Tension: 56.1 dyne/cm; (17)Enthalpy of Vaporization: 57.93 kJ/mol; (18)Vapour Pressure: 0.000114 mmHg at 25°C; (19)Rotatable Bond Count: 1; (20)Tautomer Count: 5; (21)Exact Mass: 210.082684; (22)MonoIsotopic Mass: 210.082684; (23)Topological Polar Surface Area: 97.4; (24)Heavy Atom Count: 14; (25)Complexity: 246; (26)Defined Atom StereoCenter Count: 1.
People can use the following data to convert to the molecule structure.
1. SMILES:O=C(c1c2c(sc1N)CC(CC2)C)N
2. InChI:InChI=1/C10H14N2OS/c1-5-2-3-6-7(4-5)14-10(12)8(6)9(11)13/h5H,2-4,12H2,1H3,(H2,11,13)
3. InChIKey:LSRQCZCDBRHPHQ-UHFFFAOYAG
4. Std. InChI:InChI=1S/C10H14N2OS/c1-5-2-3-6-7(4-5)14-10(12)8(6)9(11)13/h5H,2-4,12H2,1H3,(H2,11,13)
5. Std. InChIKey:LSRQCZCDBRHPHQ-UHFFFAOYSA-N
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