IUPAC Name: (E)-3-(5-bromo-2-methoxyphenyl)-N-[(6S)-3-cyano-6-methyl-4

[Synonyms]

[Structure]

[ Properties Computed from Structure]

Molecular Weight	431.34606 [g/mol]
Molecular Formula	C20H19BrN2O2S
XLogP	4.4
H-Bond Donor	1
H-Bond Acceptor	3
Rotatable Bond Count	4
Tautomer Count	3
Exact Mass	430.035061
MonoIsotopic Mass	430.035061
Topological Polar Surface Area	62.1
Heavy Atom Count	26
Formal Charge	0
Complexity	590
Isotope Atom Count	0
Defined Atom StereoCenter Count	1
Undefined Atom StereoCenter Count	0
Defined Bond StereoCenter Count	1
Undefined Bond StereoCenter Count	0
Covalently-Bonded Unit Count	1

[ Descriptors Computed from Structure]
IUPAC Name: (E)-3-(5-bromo-2-methoxyphenyl)-N-[(6S)-3-cyano-6-methyl-4,5,6,
7-tetrahydro-1-benzothiophen-2-yl]prop-2-enamide
Canonical SMILES: CC1CCC2=C(C1)SC(=C2C#N)NC(=O)C=CC3=C(C=CC(=C3)Br)OC
Isomeric SMILES: C[C@H]1CCC2=C(C1)SC(=C2C#N)NC(=O)\C=C\C3=C(C=CC(=C3)Br)OC
InChI: InChI=1/C20H19BrN2O2S/c1-12-3-6-15-16(11-22)20(26-18(15)9-12)23-19(24)8-
4-13-10-14(21)5-7-17(13)25-2/h4-5,7-8,10,12H,3,6,9H2,1-2H3,(H,23,
24)/b8-4+/t12-/m0/s1/f/h23H