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ethyl,4-(6-methoxynaphthalen-2-yl)-5-methyl-2-[[(Z)-[3-methylidene-1-

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摘 要: ethyl,4-(6-methoxynaphthalen-2-yl)-5-methyl-2-[[(Z)-[3-methylidene-1-(4-,methylphenyl)-5-oxopyrazolidin-4-ylidene]methyl]amino]thiophene-3-,carboxylate,Canonical SMILES: CCOC(=O)C1=C(SC(=C1C2=CC3=C(C=C2)C=C(C=C3)OC)C)NC=C4C(=C)NN(C4=O)C5=CC=C,(C=C5)
[Synonyms]

[Structure]
 ethyl,4-(6-methoxynaphthalen-2-yl)-5-methyl-2-[[(Z)-[3-methylidene-1-

[ Properties Computed from Structure]
Molecular Weight539.64466 [g/mol]
Molecular FormulaC31H29N3O4S
XLogP6.7
H-Bond Donor2
H-Bond Acceptor6
Rotatable Bond Count8
Tautomer Count5
Exact Mass539.187877
MonoIsotopic Mass539.187877
Topological Polar Surface Area79.9
Heavy Atom Count39
Formal Charge0
Complexity948
Isotope Atom Count0
Defined Atom StereoCenter Count0
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count1
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: ethyl
4-(6-methoxynaphthalen-2-yl)-5-methyl-2-[[(Z)-[3-methylidene-1-(4-
methylphenyl)-5-oxopyrazolidin-4-ylidene]methyl]amino]thiophene-3-
carboxylate
Canonical SMILES: CCOC(=O)C1=C(SC(=C1C2=CC3=C(C=C2)C=C(C=C3)OC)C)NC=C4C(=C)NN(C4=O)C5=CC=C
(C=C5)C
Isomeric SMILES: CCOC(=O)C1=C(SC(=C1C2=CC3=C(C=C2)C=C(C=C3)OC)C)N\C=C/4\C(=C)NN(C4=O)C5=
CC=C(C=C5)C
InChI: InChI=1/C31H29N3O4S/c1-6-38-31(36)28-27(23-10-9-22-16-25(37-5)14-11-21
(22)15-23)20(4)39-29(28)32-17-26-19(3)33-34(30(26)35)24-12-7-18(2)8-13-
24/h7-17,32-33H,3,6H2,1-2,4-5H3/b26-17-

 
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