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ZINC00881297 N'-[2-[[(7S)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[3

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摘 要:ZINC00881297 N'-[2-[[(7S)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[3,,2-e]pyrimidin-4-yl]sulfanyl]acetyl]cyclohexanecarbohydrazide,Canonical SMILES: CC1CCC2=C(C1)SC3=C2C(=NC=N3)SCC(=O)NNC(=O)C4CCCCC4,Isomeric SMILES: C[C@H]1CCC2=C(C1)SC3=C2C(=NC=N3
[Synonyms]
ZINC00881297
[Structure]
ZINC00881297 N'-[2-[[(7S)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[3

[ Properties Computed from Structure]
Molecular Weight418.57604 [g/mol]
Molecular FormulaC20H26N4O2S2
XLogP3
H-Bond Donor2
H-Bond Acceptor4
Rotatable Bond Count4
Tautomer Count4
Exact Mass418.149717
MonoIsotopic Mass418.149717
Topological Polar Surface Area84
Heavy Atom Count28
Formal Charge0
Complexity572
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'-[2-[[(7S)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[3,
2-e]pyrimidin-4-yl]sulfanyl]acetyl]cyclohexanecarbohydrazide
Canonical SMILES: CC1CCC2=C(C1)SC3=C2C(=NC=N3)SCC(=O)NNC(=O)C4CCCCC4
Isomeric SMILES: C[C@H]1CCC2=C(C1)SC3=C2C(=NC=N3)SCC(=O)NNC(=O)C4CCCCC4
InChI: InChI=1/C20H26N4O2S2/c1-12-7-8-14-15(9-12)28-20-17(14)19(21-11-22-20)27-
10-16(25)23-24-18(26)13-5-3-2-4-6-13/h11-13H,2-10H2,1H3,(H,23,25)(H,24,
26)/t12-/m0/s1/f/h23-24H

 
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