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ZINC00938462 methyl,(6R)-6-methyl-2-[[2-[(2R)-3-oxo-6-(trifluoromethyl

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摘 要:ZINC00938462 methyl,(6R)-6-methyl-2-[[2-[(2R)-3-oxo-6-(trifluoromethyl)-4H-1,,4-benzothiazin-2-yl]acetyl]amino]-4,5,6,,7-tetrahydro-1-benzothiophene-3-carboxylate,Canonical SMILES: CC1CCC2=C(C1)SC(=C2C(=O)OC)NC(=O)CC3C(=O)NC4=C(S3)C=CC(=C4)C(F)(F)F,I
[Synonyms]
ZINC00938462
[Structure]
ZINC00938462 methyl,(6R)-6-methyl-2-[[2-[(2R)-3-oxo-6-(trifluoromethyl

[ Properties Computed from Structure]
Molecular Weight498.53835 [g/mol]
Molecular FormulaC22H21F3N2O4S2
XLogP3.5
H-Bond Donor2
H-Bond Acceptor7
Rotatable Bond Count5
Tautomer Count8
Exact Mass498.089483
MonoIsotopic Mass498.089483
Topological Polar Surface Area84.5
Heavy Atom Count33
Formal Charge0
Complexity783
Isotope Atom Count0
Defined Atom StereoCenter Count2
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: methyl
(6R)-6-methyl-2-[[2-[(2R)-3-oxo-6-(trifluoromethyl)-4H-1,
4-benzothiazin-2-yl]acetyl]amino]-4,5,6,
7-tetrahydro-1-benzothiophene-3-carboxylate
Canonical SMILES: CC1CCC2=C(C1)SC(=C2C(=O)OC)NC(=O)CC3C(=O)NC4=C(S3)C=CC(=C4)C(F)(F)F
Isomeric SMILES: C[C@@H]1CCC2=C(C1)SC(=C2C(=O)OC)NC(=O)C[C@@H]3C(=O)NC4=C(S3)C=CC(=C4)C
(F)(F)F
InChI: InChI=1/C22H21F3N2O4S2/c1-10-3-5-12-15(7-10)33-20(18(12)21(30)31-2)27-17
(28)9-16-19(29)26-13-8-11(22(23,24)25)4-6-14(13)32-16/h4,6,8,10,16H,3,5,
7,9H2,1-2H3,(H,26,29)(H,27,28)/t10-,16-/m1/s1/f/h26-27H

 
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