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STK340095,BAS 03609480,AN-329/43211110, 3-[4-furan-2-yl-6-(trifluorome

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摘 要:STK340095,BAS 03609480,AN-329/43211110, 3-[4-furan-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(3,4,,5-trimethoxyphenyl)propanamide,Canonical SMILES: COC1=CC(=CC(=C1OC)OC)NC(=O)CCSC2=NC(=CC(=N2)C(F)(F)F)C3=CC=CO3,InChI: InChI=1/C21H20F3N3O5S/c1
[Synonyms]
STK340095
BAS 03609480
AN-329/43211110

[Structure]
STK340095,BAS 03609480,AN-329/43211110, 3-[4-furan-2-yl-6-(trifluorome

[ Properties Computed from Structure]
Molecular Weight483.46081 [g/mol]
Molecular FormulaC21H20F3N3O5S
XLogP2.5
H-Bond Donor1
H-Bond Acceptor10
Rotatable Bond Count9
Tautomer Count2
Exact Mass483.107576
MonoIsotopic Mass483.107576
Topological Polar Surface Area95.7
Heavy Atom Count33
Formal Charge0
Complexity618
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: 3-[4-furan-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(3,4,
5-trimethoxyphenyl)propanamide
Canonical SMILES: COC1=CC(=CC(=C1OC)OC)NC(=O)CCSC2=NC(=CC(=N2)C(F)(F)F)C3=CC=CO3
InChI: InChI=1/C21H20F3N3O5S/c1-29-15-9-12(10-16(30-2)19(15)31-3)25-18(28)6-8-
33-20-26-13(14-5-4-7-32-14)11-17(27-20)21(22,23)24/h4-5,7,9-11H,6,8H2,
1-3H3,(H,25,28)/f/h25H

 
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