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ASN 03575219 2-[5-(4-fluorophenyl)thieno[3,,2-e]pyrimidin-4-yl]sulfany

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摘 要:ASN 03575219 2-[5-(4-fluorophenyl)thieno[3,,2-e]pyrimidin-4-yl]sulfanyl-N-(3-methoxyphenyl)acetamide,Canonical SMILES: COC1=CC=CC(=C1)NC(=O)CSC2=NC=NC3=C2C(=CS3)C4=CC=C(C=C4)F,InChI: InChI=1/C21H16FN3O2S2/c1-27-16-4-2-3-15(9-16)25-18(26)11-29-21-19-1
[Synonyms]
ASN 03575219
[Structure]
ASN 03575219 2-[5-(4-fluorophenyl)thieno[3,,2-e]pyrimidin-4-yl]sulfany

[ Properties Computed from Structure]
Molecular Weight425.499043 [g/mol]
Molecular FormulaC21H16FN3O2S2
XLogP3.8
H-Bond Donor1
H-Bond Acceptor5
Rotatable Bond Count6
Tautomer Count2
Exact Mass425.066796
MonoIsotopic Mass425.066796
Topological Polar Surface Area64.1
Heavy Atom Count29
Formal Charge0
Complexity550
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: 2-[5-(4-fluorophenyl)thieno[3,
2-e]pyrimidin-4-yl]sulfanyl-N-(3-methoxyphenyl)acetamide
Canonical SMILES: COC1=CC=CC(=C1)NC(=O)CSC2=NC=NC3=C2C(=CS3)C4=CC=C(C=C4)F
InChI: InChI=1/C21H16FN3O2S2/c1-27-16-4-2-3-15(9-16)25-18(26)11-29-21-19-17(10-
28-20(19)23-12-24-21)13-5-7-14(22)8-6-13/h2-10,12H,11H2,1H3,(H,25,
26)/f/h25H

 
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