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ethyl 3-methyl-4,6-di(phenyl)thieno[5,4-b]pyridin-7-ium-2-carboxylate

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摘 要: ethyl 3-methyl-4,6-di(phenyl)thieno[5,4-b]pyridin-7-ium-2-carboxylate,Canonical SMILES: CCOC(=O)C1=C(C2=C(S1)[NH+]=C(C=C2C3=CC=CC=C3)C4=CC=CC=C4)C,InChI: InChI=1/C23H19NO2S/c1-3-26-23(25)21-15(2)20-18(16-10-6-4-7-11-16)14-19,(24-22(20)27-21)17-12-8-
[Synonyms]

[Structure]
 ethyl 3-methyl-4,6-di(phenyl)thieno[5,4-b]pyridin-7-ium-2-carboxylate

[ Properties Computed from Structure]
Molecular Weight374.4754 [g/mol]
Molecular FormulaC23H20NO2S+
XLogP6.344
H-Bond Donor1
H-Bond Acceptor2
Rotatable Bond Count5
Tautomer Count9
Exact Mass374.121475
MonoIsotopic Mass374.121475
Topological Polar Surface Area40.4
Heavy Atom Count27
Formal Charge1
Complexity501
Isotope Atom Count0
Defined Atom StereoCenter Count0
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: ethyl 3-methyl-4,6-di(phenyl)thieno[5,4-b]pyridin-7-ium-2-carboxylate
Canonical SMILES: CCOC(=O)C1=C(C2=C(S1)[NH+]=C(C=C2C3=CC=CC=C3)C4=CC=CC=C4)C
InChI: InChI=1/C23H19NO2S/c1-3-26-23(25)21-15(2)20-18(16-10-6-4-7-11-16)14-19
(24-22(20)27-21)17-12-8-5-9-13-17/h4-14H,3H2,
1-2H3/p+1/fC23H20NO2S/h24H/q+1

 
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