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N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(3,,4-diethoxyp

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摘 要: N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(3,,4-diethoxyphenyl)prop-2-enamide,Canonical SMILES: CCOC1=C(C=C(C=C1)C=CC(=O)NC2=C(C3=C(S2)CCCC3)C#N)OCC,InChI: InChI=1/C22H24N2O3S/c1-3-26-18-11-9-15(13-19(18)27-4-2)10-12-21(25)24-,22-17(14-2
[Synonyms]

[Structure]
 N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(3,,4-diethoxyp

[ Properties Computed from Structure]
Molecular Weight396.50256 [g/mol]
Molecular FormulaC22H24N2O3S
XLogP3.5
H-Bond Donor1
H-Bond Acceptor4
Rotatable Bond Count7
Tautomer Count3
Exact Mass396.150763
MonoIsotopic Mass396.150763
Topological Polar Surface Area71.4
Heavy Atom Count28
Formal Charge0
Complexity602
Isotope Atom Count0
Defined Atom StereoCenter Count0
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count1
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(3,
4-diethoxyphenyl)prop-2-enamide
Canonical SMILES: CCOC1=C(C=C(C=C1)C=CC(=O)NC2=C(C3=C(S2)CCCC3)C#N)OCC
InChI: InChI=1/C22H24N2O3S/c1-3-26-18-11-9-15(13-19(18)27-4-2)10-12-21(25)24-
22-17(14-23)16-7-5-6-8-20(16)28-22/h9-13H,3-8H2,1-2H3,(H,24,25)/f/h24H

 
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