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ZINC00938349 [(2S)-butan-2-yl],2-[5-(4-fluorophenyl)thieno[3,2-e]pyrim

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摘 要:ZINC00938349 [(2S)-butan-2-yl],2-[5-(4-fluorophenyl)thieno[3,2-e]pyrimidin-4-yl]sulfanylacetate,Canonical SMILES: CCC(C)OC(=O)CSC1=NC=NC2=C1C(=CS2)C3=CC=C(C=C3)F,Isomeric SMILES: CC[C@H](C)OC(=O)CSC1=NC=NC2=C1C(=CS2)C3=CC=C(C=C3)F,InChI: InChI=1/C18H
[Synonyms]
ZINC00938349
[Structure]
ZINC00938349 [(2S)-butan-2-yl],2-[5-(4-fluorophenyl)thieno[3,2-e]pyrim

[ Properties Computed from Structure]
Molecular Weight376.468183 [g/mol]
Molecular FormulaC18H17FN2O2S2
XLogP4.1
H-Bond Donor0
H-Bond Acceptor5
Rotatable Bond Count7
Exact Mass376.071547
MonoIsotopic Mass376.071547
Topological Polar Surface Area52.1
Heavy Atom Count25
Formal Charge0
Complexity449
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: [(2S)-butan-2-yl]
2-[5-(4-fluorophenyl)thieno[3,2-e]pyrimidin-4-yl]sulfanylacetate
Canonical SMILES: CCC(C)OC(=O)CSC1=NC=NC2=C1C(=CS2)C3=CC=C(C=C3)F
Isomeric SMILES: CC[C@H](C)OC(=O)CSC1=NC=NC2=C1C(=CS2)C3=CC=C(C=C3)F
InChI: InChI=1/C18H17FN2O2S2/c1-3-11(2)23-15(22)9-25-18-16-14(8-24-17(16)20-10-
21-18)12-4-6-13(19)7-5-12/h4-8,10-11H,3,9H2,1-2H3/t11-/m0/s1

 
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