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Oprea1_397543,STK015792,ZINC00977619,AM-879/40742519, ethyl,2-[[2-(phe

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摘 要:Oprea1_397543,STK015792,ZINC00977619,AM-879/40742519, ethyl,2-[[2-(phenoxy)acetyl]carbamothioylamino]-4,5,6,,7-tetrahydro-1-benzothiophene-3-carboxylate,Canonical SMILES: CCOC(=O)C1=C(SC2=C1CCCC2)NC(=S)NC(=O)COC3=CC=CC=C3,InChI: InChI=1/C20H22N2O4S2/
[Synonyms]
Oprea1_397543
STK015792
ZINC00977619
AM-879/40742519

[Structure]
Oprea1_397543,STK015792,ZINC00977619,AM-879/40742519, ethyl,2-[[2-(phe

[ Properties Computed from Structure]
Molecular Weight418.52968 [g/mol]
Molecular FormulaC20H22N2O4S2
XLogP3.2
H-Bond Donor2
H-Bond Acceptor4
Rotatable Bond Count7
Tautomer Count11
Exact Mass418.102099
MonoIsotopic Mass418.102099
Topological Polar Surface Area76.7
Heavy Atom Count28
Formal Charge0
Complexity568
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
2-[[2-(phenoxy)acetyl]carbamothioylamino]-4,5,6,
7-tetrahydro-1-benzothiophene-3-carboxylate
Canonical SMILES: CCOC(=O)C1=C(SC2=C1CCCC2)NC(=S)NC(=O)COC3=CC=CC=C3
InChI: InChI=1/C20H22N2O4S2/c1-2-25-19(24)17-14-10-6-7-11-15(14)28-18(17)22-20
(27)21-16(23)12-26-13-8-4-3-5-9-13/h3-5,8-9H,2,6-7,10-12H2,1H3,(H2,21,
22,23,27)/f/h21-22H

 
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