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T5490162 6-[2-(6-ethyl-4-oxo-3-prop-2-enylthieno[2,,3-d]pyrimidin-2-yl

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摘 要:T5490162 6-[2-(6-ethyl-4-oxo-3-prop-2-enylthieno[2,,3-d]pyrimidin-2-yl)sulfanylacetyl]-4H-1,4-benzoxazin-3-one,Canonical SMILES: CCC1=CC2=C(S1)N=C(N(C2=O)CC=C)SCC(=O)C3=CC4=C(C=C3)OCC(=O)N4,InChI: InChI=1/C21H19N3O4S2/c1-3-7-24-20(27)14-9-13(4-2)30-1
[Synonyms]
T5490162
[Structure]
T5490162 6-[2-(6-ethyl-4-oxo-3-prop-2-enylthieno[2,,3-d]pyrimidin-2-yl

[ Properties Computed from Structure]
Molecular Weight441.52326 [g/mol]
Molecular FormulaC21H19N3O4S2
XLogP1.4
H-Bond Donor1
H-Bond Acceptor5
Rotatable Bond Count7
Tautomer Count4
Exact Mass441.081697
MonoIsotopic Mass441.081697
Topological Polar Surface Area88.1
Heavy Atom Count30
Formal Charge0
Complexity759
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: 6-[2-(6-ethyl-4-oxo-3-prop-2-enylthieno[2,
3-d]pyrimidin-2-yl)sulfanylacetyl]-4H-1,4-benzoxazin-3-one
Canonical SMILES: CCC1=CC2=C(S1)N=C(N(C2=O)CC=C)SCC(=O)C3=CC4=C(C=C3)OCC(=O)N4
InChI: InChI=1/C21H19N3O4S2/c1-3-7-24-20(27)14-9-13(4-2)30-19(14)23-21(24)29-
11-16(25)12-5-6-17-15(8-12)22-18(26)10-28-17/h3,5-6,8-9H,1,4,7,10-11H2,
2H3,(H,22,26)/f/h22H

 
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