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ASN 03575314 2-[5-(4-fluorophenyl)thieno[3,2-e]pyrimidin-4-yl]sulfanyl

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摘 要:ASN 03575314 2-[5-(4-fluorophenyl)thieno[3,2-e]pyrimidin-4-yl]sulfanyl-N-(4,5,6,,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide,Canonical SMILES: C1CCC2=C(C1)N=C(S2)NC(=O)CSC3=NC=NC4=C3C(=CS4)C5=CC=C(C=C5)F,InChI: InChI=1/C21H17FN4OS3/c22-13-7-5-12(6-8
[Synonyms]
ASN 03575314
[Structure]
ASN 03575314 2-[5-(4-fluorophenyl)thieno[3,2-e]pyrimidin-4-yl]sulfanyl

[ Properties Computed from Structure]
Molecular Weight456.579283 [g/mol]
Molecular FormulaC21H17FN4OS3
XLogP3.1
H-Bond Donor1
H-Bond Acceptor5
Rotatable Bond Count5
Tautomer Count3
Exact Mass456.054851
MonoIsotopic Mass456.054851
Topological Polar Surface Area67.8
Heavy Atom Count30
Formal Charge0
Complexity609
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-(4,5,6,
7-tetrahydro-1,3-benzothiazol-2-yl)acetamide
Canonical SMILES: C1CCC2=C(C1)N=C(S2)NC(=O)CSC3=NC=NC4=C3C(=CS4)C5=CC=C(C=C5)F
InChI: InChI=1/C21H17FN4OS3/c22-13-7-5-12(6-8-13)14-9-28-19-18(14)20(24-11-23-
19)29-10-17(27)26-21-25-15-3-1-2-4-16(15)30-21/h5-9,11H,1-4,10H2,(H,25,
26,27)/f/h26H

 
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