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N-[[(2R)-oxolan-2-yl]methyl]-2-(4-oxo-5-phenyl-3-prop-2-enylthieno[2,

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摘 要: N-[[(2R)-oxolan-2-yl]methyl]-2-(4-oxo-5-phenyl-3-prop-2-enylthieno[2,,3-d]pyrimidin-2-yl)sulfanylacetamide,Canonical SMILES: C=CCN1C(=O)C2=C(N=C1SCC(=O)NCC3CCCO3)SC=C2C4=CC=CC=C4,Isomeric SMILES: C=CCN1C(=O)C2=C(N=C1SCC(=O)NC[C@H]3CCCO3)SC=C2C4=CC=C
[Synonyms]

[Structure]
 N-[[(2R)-oxolan-2-yl]methyl]-2-(4-oxo-5-phenyl-3-prop-2-enylthieno[2,

[ Properties Computed from Structure]
Molecular Weight441.56632 [g/mol]
Molecular FormulaC22H23N3O3S2
XLogP2.7
H-Bond Donor1
H-Bond Acceptor4
Rotatable Bond Count8
Tautomer Count2
Exact Mass441.118083
MonoIsotopic Mass441.118083
Topological Polar Surface Area71
Heavy Atom Count30
Formal Charge0
Complexity681
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: N-[[(2R)-oxolan-2-yl]methyl]-2-(4-oxo-5-phenyl-3-prop-2-enylthieno[2,
3-d]pyrimidin-2-yl)sulfanylacetamide
Canonical SMILES: C=CCN1C(=O)C2=C(N=C1SCC(=O)NCC3CCCO3)SC=C2C4=CC=CC=C4
Isomeric SMILES: C=CCN1C(=O)C2=C(N=C1SCC(=O)NC[C@H]3CCCO3)SC=C2C4=CC=CC=C4
InChI: InChI=1/C22H23N3O3S2/c1-2-10-25-21(27)19-17(15-7-4-3-5-8-15)13-29-20(19)
24-22(25)30-14-18(26)23-12-16-9-6-11-28-16/h2-5,7-8,13,16H,1,6,9-12,
14H2,(H,23,26)/t16-/m1/s1/f/h23H

 
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