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ZINC03257796,,, :Molecular Weight447.65702 [g/mol]Molecular FormulaC

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摘 要:ZINC03257796,,, :Molecular Weight447.65702 [g/mol]Molecular FormulaC23H33N3O2S2XLogP3.4H-Bond Donor0H-Bond Acceptor3Rotatable Bond Count6Exact Mass447.201419MonoIsotopic Mass447.201419Topological Polar Surface Area53Heavy Atom Count30Formal Charge0
[Synonyms]
ZINC03257796


Properties Computed from Structure:Molecular Weight447.65702 [g/mol]Molecular FormulaC23H33N3O2S2XLogP3.4H-Bond Donor0H-Bond Acceptor3Rotatable Bond Count6Exact Mass447.201419MonoIsotopic Mass447.201419Topological Polar Surface Area53Heavy Atom Count30Formal Charge0Complexity679Isotope Atom Count0Defined Atom StereoCenter Count1Undefined Atom StereoCenter Count0Defined Bond StereoCenter Count0Undefined Bond StereoCenter Count0Covalently-Bonded Unit Count1

Descriptors Computed from Structure:IUPAC Name: 2-[[3-[(2R)-butan-2-yl]-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,
3-d]pyrimidin-2-yl]sulfanyl]-N-cyclohexyl-N-methylacetamide
Canonical SMILES: CCC(C)N1C(=O)C2=C(N=C1SCC(=O)N(C)C3CCCCC3)SC4=C2CCCC4
Isomeric SMILES: CC[C@@H](C)N1C(=O)C2=C(N=C1SCC(=O)N(C)C3CCCCC3)SC4=C2CCCC4
InChI: InChI=1/C23H33N3O2S2/c1-4-15(2)26-22(28)20-17-12-8-9-13-18(17)30-21(20)
24-23(26)29-14-19(27)25(3)16-10-6-5-7-11-16/h15-16H,4-14H2,
1-3H3/t15-/m1/s1


Compound Info:CID: 2374514  Create Date: 2005-07-15
Related Compounds:
Same, Connectivity: 3 Links

Similar Compounds: 1738 Links


Substance Info:Substances: 2 Links

Category: [for same structure substances]Substance Vendors: 2 Links
   ChemSpider ( 1 )
SID: 30456260 - External ID: 1773754
   ZINC ( 1 )
SID: 2789181 - External ID: ZINC03257796

Theoretical Properties: 1 Link
   ZINC ( 1 )
SID: 2789181 - External ID: ZINC03257796

ASN1DisplaySaveXMLDisplaySaveSDFDisplaySave Compound ID2374514Molecular Weight447.65702 [g/mol]Molecular FormulaC23H33N3O2S2XLogP3.4H-Bond Donor0H-Bond Acceptor3  Links
Chemical Structure Search

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[Structure]
ZINC03257796,,,   :Molecular Weight447.65702 [g/mol]Molecular FormulaC

[ Properties Computed from Structure]
Molecular Weight447.65702 [g/mol]
Molecular FormulaC23H33N3O2S2
XLogP3.4
H-Bond Donor0
H-Bond Acceptor3
Rotatable Bond Count6
Exact Mass447.201419
MonoIsotopic Mass447.201419
Topological Polar Surface Area53
Heavy Atom Count30
Formal Charge0
Complexity679
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: 2-[[3-[(2R)-butan-2-yl]-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,
3-d]pyrimidin-2-yl]sulfanyl]-N-cyclohexyl-N-methylacetamide
Canonical SMILES: CCC(C)N1C(=O)C2=C(N=C1SCC(=O)N(C)C3CCCCC3)SC4=C2CCCC4
Isomeric SMILES: CC[C@@H](C)N1C(=O)C2=C(N=C1SCC(=O)N(C)C3CCCCC3)SC4=C2CCCC4
InChI: InChI=1/C23H33N3O2S2/c1-4-15(2)26-22(28)20-17-12-8-9-13-18(17)30-21(20)
24-23(26)29-14-19(27)25(3)16-10-6-5-7-11-16/h15-16H,4-14H2,
1-3H3/t15-/m1/s1

 
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