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Maybridge4_002367,MLS000860689,KM 04359,SMR000459473,N1-benzyl-2-{[4-(

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摘 要:Maybridge4_002367,MLS000860689,KM 04359,SMR000459473,N1-benzyl-2-{[4-(3,4-dimethylthieno[2,3-b]thiophen-2-yl)pyrimidin-2-yl]thio}acetamide, 2-[4-(3,4-dimethylthieno[5,,4-b]thiophen-2-yl)pyrimidin-2-yl]sulfanyl-N-(phenylmethyl)acetamide,Canonical SMIL
[Synonyms]
Maybridge4_002367
MLS000860689
KM 04359
SMR000459473
N1-benzyl-2-{[4-(3,4-dimethylthieno[2,3-b]thiophen-2-yl)pyrimidin-2-yl]thio}acetamide

[Structure]
Maybridge4_002367,MLS000860689,KM 04359,SMR000459473,N1-benzyl-2-{[4-(

[ Properties Computed from Structure]
Molecular Weight425.59006 [g/mol]
Molecular FormulaC21H19N3OS3
XLogP2.8
H-Bond Donor1
H-Bond Acceptor3
Rotatable Bond Count6
Tautomer Count2
Exact Mass425.069024
MonoIsotopic Mass425.069024
Topological Polar Surface Area54.9
Heavy Atom Count28
Formal Charge0
Complexity531
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-[4-(3,4-dimethylthieno[5,
4-b]thiophen-2-yl)pyrimidin-2-yl]sulfanyl-N-(phenylmethyl)acetamide
Canonical SMILES: CC1=CSC2=C1C(=C(S2)C3=NC(=NC=C3)SCC(=O)NCC4=CC=CC=C4)C
InChI: InChI=1/C21H19N3OS3/c1-13-11-26-20-18(13)14(2)19(28-20)16-8-9-22-21(24-
16)27-12-17(25)23-10-15-6-4-3-5-7-15/h3-9,11H,10,12H2,1-2H3,(H,23,
25)/f/h23H

 
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