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ZINC01421036,A3402/0144225, N-[(2-fluorophenyl)methyl]-5-(3-hydroxy-3-

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摘 要:ZINC01421036,A3402/0144225, N-[(2-fluorophenyl)methyl]-5-(3-hydroxy-3-methylbut-1-ynyl)thiophene-2-,carboxamide,Canonical SMILES: CC(C)(C#CC1=CC=C(S1)C(=O)NCC2=CC=CC=C2F)O,InChI: InChI=1/C17H16FNO2S/c1-17(2,,21)10-9-13-7-8-15(22-13)16(20)19-11-12-5-3
[Synonyms]
ZINC01421036
A3402/0144225

[Structure]
ZINC01421036,A3402/0144225, N-[(2-fluorophenyl)methyl]-5-(3-hydroxy-3-

[ Properties Computed from Structure]
Molecular Weight317.377843 [g/mol]
Molecular FormulaC17H16FNO2S
XLogP2.4
H-Bond Donor2
H-Bond Acceptor3
Rotatable Bond Count5
Tautomer Count2
Exact Mass317.088578
MonoIsotopic Mass317.088578
Topological Polar Surface Area49.3
Heavy Atom Count22
Formal Charge0
Complexity468
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: N-[(2-fluorophenyl)methyl]-5-(3-hydroxy-3-methylbut-1-ynyl)thiophene-2-
carboxamide
Canonical SMILES: CC(C)(C#CC1=CC=C(S1)C(=O)NCC2=CC=CC=C2F)O
InChI: InChI=1/C17H16FNO2S/c1-17(2,
21)10-9-13-7-8-15(22-13)16(20)19-11-12-5-3-4-6-14(12)18/h3-8,21H,11H2,
1-2H3,(H,19,20)/f/h19H

 
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