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Oprea1_346516,ZINC03251480,T0507-2147, 2-[(4-oxo-3-prop-2-enyl-5,6,7,8

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摘 要:Oprea1_346516,ZINC03251480,T0507-2147, 2-[(4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,,3-d]pyrimidin-2-yl)sulfanylmethylsulfanyl]-3-prop-2-enyl-5,6,7,,8-tetrahydro-[1]benzothiolo[3,2-e]pyrimidin-4-one,Canonical SMILES: C=CCN1C(=O)C2=C(N=
[Synonyms]
Oprea1_346516
ZINC03251480
T0507-2147

[Structure]
Oprea1_346516,ZINC03251480,T0507-2147, 2-[(4-oxo-3-prop-2-enyl-5,6,7,8

[ Properties Computed from Structure]
Molecular Weight568.79682 [g/mol]
Molecular FormulaC27H28N4O2S4
XLogP3.2
H-Bond Donor0
H-Bond Acceptor4
Rotatable Bond Count8
Exact Mass568.109509
MonoIsotopic Mass568.109509
Topological Polar Surface Area65.3
Heavy Atom Count37
Formal Charge0
Complexity940
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-[(4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,
3-d]pyrimidin-2-yl)sulfanylmethylsulfanyl]-3-prop-2-enyl-5,6,7,
8-tetrahydro-[1]benzothiolo[3,2-e]pyrimidin-4-one
Canonical SMILES: C=CCN1C(=O)C2=C(N=C1SCSC3=NC4=C(C5=C(S4)CCCC5)C(=O)N3CC=C)SC6=C2CCCC6
InChI: InChI=1/C27H28N4O2S4/c1-3-13-30-24(32)20-16-9-5-7-11-18(16)36-22(20)28-
26(30)34-15-35-27-29-23-21(25(33)31(27)14-4-2)17-10-6-8-12-19(17)37-23/
h3-4H,1-2,5-15H2

 
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