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N-(2,5-dimethoxyphenyl)-2-[[(7R)-7-methyl-5,6,7,,8-tetrahydro-[1]benz

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摘 要: N-(2,5-dimethoxyphenyl)-2-[[(7R)-7-methyl-5,6,7,,8-tetrahydro-[1]benzothiolo[3,2-e]pyrimidin-4-yl]sulfanyl]acetamide,Canonical SMILES: CC1CCC2=C(C1)SC3=C2C(=NC=N3)SCC(=O)NC4=C(C=CC(=C4)OC)OC,Isomeric SMILES: C[C@@H]1CCC2=C(C1)SC3=C2C(=NC=N3)SCC(=O)N
[Synonyms]

[Structure]
 N-(2,5-dimethoxyphenyl)-2-[[(7R)-7-methyl-5,6,7,,8-tetrahydro-[1]benz

[ Properties Computed from Structure]
Molecular Weight429.55562 [g/mol]
Molecular FormulaC21H23N3O3S2
XLogP2.6
H-Bond Donor1
H-Bond Acceptor5
Rotatable Bond Count6
Tautomer Count2
Exact Mass429.118083
MonoIsotopic Mass429.118083
Topological Polar Surface Area73.3
Heavy Atom Count29
Formal Charge0
Complexity569
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-(2,5-dimethoxyphenyl)-2-[[(7R)-7-methyl-5,6,7,
8-tetrahydro-[1]benzothiolo[3,2-e]pyrimidin-4-yl]sulfanyl]acetamide
Canonical SMILES: CC1CCC2=C(C1)SC3=C2C(=NC=N3)SCC(=O)NC4=C(C=CC(=C4)OC)OC
Isomeric SMILES: C[C@@H]1CCC2=C(C1)SC3=C2C(=NC=N3)SCC(=O)NC4=C(C=CC(=C4)OC)OC
InChI: InChI=1/C21H23N3O3S2/c1-12-4-6-14-17(8-12)29-21-19(14)20(22-11-23-21)28-
10-18(25)24-15-9-13(26-2)5-7-16(15)27-3/h5,7,9,11-12H,4,6,8,10H2,1-3H3,
(H,24,25)/t12-/m1/s1/f/h24H

 
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