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ZINC00933062 N-(4-acetamidophenyl)-2-[[(7R)-7-tert-butyl-5,6,7,,8-tetr

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摘 要:ZINC00933062 N-(4-acetamidophenyl)-2-[[(7R)-7-tert-butyl-5,6,7,,8-tetrahydro-[1]benzothiolo[3,2-e]pyrimidin-4-yl]sulfanyl]acetamide,Canonical SMILES: CC(=O)NC1=CC=C(C=C1)NC(=O)CSC2=NC=NC3=C2C4=C(S3)CC(CC4)C(C)(C)C,Isomeric SMILES: CC(=O)NC1=CC=C(C=C1
[Synonyms]
ZINC00933062
[Structure]
ZINC00933062 N-(4-acetamidophenyl)-2-[[(7R)-7-tert-butyl-5,6,7,,8-tetr

[ Properties Computed from Structure]
Molecular Weight468.63472 [g/mol]
Molecular FormulaC24H28N4O2S2
XLogP3.3
H-Bond Donor2
H-Bond Acceptor4
Rotatable Bond Count6
Tautomer Count4
Exact Mass468.165368
MonoIsotopic Mass468.165368
Topological Polar Surface Area84
Heavy Atom Count32
Formal Charge0
Complexity677
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-(4-acetamidophenyl)-2-[[(7R)-7-tert-butyl-5,6,7,
8-tetrahydro-[1]benzothiolo[3,2-e]pyrimidin-4-yl]sulfanyl]acetamide
Canonical SMILES: CC(=O)NC1=CC=C(C=C1)NC(=O)CSC2=NC=NC3=C2C4=C(S3)CC(CC4)C(C)(C)C
Isomeric SMILES: CC(=O)NC1=CC=C(C=C1)NC(=O)CSC2=NC=NC3=C2C4=C(S3)C[C@@H](CC4)C(C)(C)C
InChI: InChI=1/C24H28N4O2S2/c1-14(29)27-16-6-8-17(9-7-16)28-20(30)12-31-22-21-
18-10-5-15(24(2,3)4)11-19(18)32-23(21)26-13-25-22/h6-9,13,15H,5,10-12H2,
1-4H3,(H,27,29)(H,28,30)/t15-/m1/s1/f/h27-28H

 
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