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(6S)-6-methyl-2-[[2-(2,3,5,6-tetrafluorophenoxy)acetyl]amino]-4,5,6,,

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摘 要: (6S)-6-methyl-2-[[2-(2,3,5,6-tetrafluorophenoxy)acetyl]amino]-4,5,6,,7-tetrahydro-1-benzothiophene-3-carboxamide,Canonical SMILES: CC1CCC2=C(C1)SC(=C2C(=O)N)NC(=O)COC3=C(C(=CC(=C3F)F)F)F,Isomeric SMILES: C[C@H]1CCC2=C(C1)SC(=C2C(=O)N)NC(=O)COC3=C(C(
[Synonyms]

[Structure]
 (6S)-6-methyl-2-[[2-(2,3,5,6-tetrafluorophenoxy)acetyl]amino]-4,5,6,,

[ Properties Computed from Structure]
Molecular Weight416.389853 [g/mol]
Molecular FormulaC18H16F4N2O3S
XLogP2.9
H-Bond Donor2
H-Bond Acceptor7
Rotatable Bond Count5
Tautomer Count7
Exact Mass416.081776
MonoIsotopic Mass416.081776
Topological Polar Surface Area81.4
Heavy Atom Count28
Formal Charge0
Complexity587
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: (6S)-6-methyl-2-[[2-(2,3,5,6-tetrafluorophenoxy)acetyl]amino]-4,5,6,
7-tetrahydro-1-benzothiophene-3-carboxamide
Canonical SMILES: CC1CCC2=C(C1)SC(=C2C(=O)N)NC(=O)COC3=C(C(=CC(=C3F)F)F)F
Isomeric SMILES: C[C@H]1CCC2=C(C1)SC(=C2C(=O)N)NC(=O)COC3=C(C(=CC(=C3F)F)F)F
InChI: InChI=1/C18H16F4N2O3S/c1-7-2-3-8-11(4-7)28-18(13(8)17(23)26)24-12(25)6-
27-16-14(21)9(19)5-10(20)15(16)22/h5,7H,2-4,6H2,1H3,(H2,23,26)(H,24,
25)/t7-/m0/s1/f/h24H,23H2

 
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