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ZINC00879535 ethyl,(6R)-6-ethyl-2-[[2-(4-fluorophenoxy)acetyl]amino]-4

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摘 要:ZINC00879535 ethyl,(6R)-6-ethyl-2-[[2-(4-fluorophenoxy)acetyl]amino]-4,5,6,,7-tetrahydro-1-benzothiophene-3-carboxylate,Canonical SMILES: CCC1CCC2=C(C1)SC(=C2C(=O)OCC)NC(=O)COC3=CC=C(C=C3)F,Isomeric SMILES: CC[C@@H]1CCC2=C(C1)SC(=C2C(=O)OCC)NC(=O)COC
[Synonyms]
ZINC00879535
[Structure]
ZINC00879535 ethyl,(6R)-6-ethyl-2-[[2-(4-fluorophenoxy)acetyl]amino]-4

[ Properties Computed from Structure]
Molecular Weight405.482963 [g/mol]
Molecular FormulaC21H24FNO4S
XLogP4.4
H-Bond Donor1
H-Bond Acceptor5
Rotatable Bond Count8
Tautomer Count4
Exact Mass405.141007
MonoIsotopic Mass405.141007
Topological Polar Surface Area64.6
Heavy Atom Count28
Formal Charge0
Complexity541
Isotope Atom Count0
Defined Atom StereoCenter Count1
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: ethyl
(6R)-6-ethyl-2-[[2-(4-fluorophenoxy)acetyl]amino]-4,5,6,
7-tetrahydro-1-benzothiophene-3-carboxylate
Canonical SMILES: CCC1CCC2=C(C1)SC(=C2C(=O)OCC)NC(=O)COC3=CC=C(C=C3)F
Isomeric SMILES: CC[C@@H]1CCC2=C(C1)SC(=C2C(=O)OCC)NC(=O)COC3=CC=C(C=C3)F
InChI: InChI=1/C21H24FNO4S/c1-3-13-5-10-16-17(11-13)28-20(19(16)21(25)26-4-2)
23-18(24)12-27-15-8-6-14(22)7-9-15/h6-9,13H,3-5,10-12H2,1-2H3,(H,23,
24)/t13-/m1/s1/f/h23H

 
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