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methyl,2-[3-(2,4-dimethoxyphenyl)prop-2-enoylamino]-5,,6-dihydro-4H-c

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摘 要: methyl,2-[3-(2,4-dimethoxyphenyl)prop-2-enoylamino]-5,,6-dihydro-4H-cyclopenta[d]thiophene-3-carboxylate,Canonical SMILES: COC1=CC(=C(C=C1)C=CC(=O)NC2=C(C3=C(S2)CCC3)C(=O)OC)OC,InChI: InChI=1/C20H21NO5S/c1-24-13-9-7-12(15(11-13)25-2)8-10-17(22)21-19
[Synonyms]

[Structure]
 methyl,2-[3-(2,4-dimethoxyphenyl)prop-2-enoylamino]-5,,6-dihydro-4H-c

[ Properties Computed from Structure]
Molecular Weight387.44944 [g/mol]
Molecular FormulaC20H21NO5S
XLogP2.6
H-Bond Donor1
H-Bond Acceptor5
Rotatable Bond Count7
Tautomer Count4
Exact Mass387.114043
MonoIsotopic Mass387.114043
Topological Polar Surface Area73.9
Heavy Atom Count27
Formal Charge0
Complexity569
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: methyl
2-[3-(2,4-dimethoxyphenyl)prop-2-enoylamino]-5,
6-dihydro-4H-cyclopenta[d]thiophene-3-carboxylate
Canonical SMILES: COC1=CC(=C(C=C1)C=CC(=O)NC2=C(C3=C(S2)CCC3)C(=O)OC)OC
InChI: InChI=1/C20H21NO5S/c1-24-13-9-7-12(15(11-13)25-2)8-10-17(22)21-19-18(20
(23)26-3)14-5-4-6-16(14)27-19/h7-11H,4-6H2,1-3H3,(H,21,22)/f/h21H

 
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