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CBMicro_021722,ZINC00628677,BAS 00432648,BIM-0021555.P001,ST5051835,EU

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摘 要:CBMicro_021722,ZINC00628677,BAS 00432648,BIM-0021555.P001,ST5051835,EU-0011472, 2-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-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=C1SCC(=O)C3=CC=CS3)SC4=C
[Synonyms]
CBMicro_021722
ZINC00628677
BAS 00432648
BIM-0021555.P001
ST5051835
EU-0011472

[Structure]
CBMicro_021722,ZINC00628677,BAS 00432648,BIM-0021555.P001,ST5051835,EU

[ Properties Computed from Structure]
Molecular Weight402.55342 [g/mol]
Molecular FormulaC19H18N2O2S3
XLogP2
H-Bond Donor0
H-Bond Acceptor3
Rotatable Bond Count6
Tautomer Count2
Exact Mass402.05304
MonoIsotopic Mass402.05304
Topological Polar Surface Area49.7
Heavy Atom Count26
Formal Charge0
Complexity624
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-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-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=C1SCC(=O)C3=CC=CS3)SC4=C2CCCC4
InChI: InChI=1/C19H18N2O2S3/c1-2-9-21-18(23)16-12-6-3-4-7-14(12)26-17(16)20-19
(21)25-11-13(22)15-8-5-10-24-15/h2,5,8,10H,1,3-4,6-7,9,11H2

 
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