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Oprea1_481435,ASN 03436249, N'-[2,5-dimethoxy-4-(thiophene-2-carbonyla

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摘 要:Oprea1_481435,ASN 03436249, N'-[2,5-dimethoxy-4-(thiophene-2-carbonylamino)phenyl]-N-(2,,6-dimethylphenyl)butanediamide,Canonical SMILES: CC1=C(C(=CC=C1)C)NC(=O)CCC(=O)NC2=C(C=C(C(=C2)OC)NC(=O)C3=CC=CS3)OC,InChI: InChI=1/C25H27N3O5S/c1-15-7-5-8-16(2)
[Synonyms]
Oprea1_481435
ASN 03436249

[Structure]
Oprea1_481435,ASN 03436249, N'-[2,5-dimethoxy-4-(thiophene-2-carbonyla

[ Properties Computed from Structure]
Molecular Weight481.56398 [g/mol]
Molecular FormulaC25H27N3O5S
XLogP1.9
H-Bond Donor3
H-Bond Acceptor5
Rotatable Bond Count9
Tautomer Count8
Exact Mass481.167142
MonoIsotopic Mass481.167142
Topological Polar Surface Area106
Heavy Atom Count34
Formal Charge0
Complexity698
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: N'-[2,5-dimethoxy-4-(thiophene-2-carbonylamino)phenyl]-N-(2,
6-dimethylphenyl)butanediamide
Canonical SMILES: CC1=C(C(=CC=C1)C)NC(=O)CCC(=O)NC2=C(C=C(C(=C2)OC)NC(=O)C3=CC=CS3)OC
InChI: InChI=1/C25H27N3O5S/c1-15-7-5-8-16(2)24(15)28-23(30)11-10-22(29)26-17-
13-20(33-4)18(14-19(17)32-3)27-25(31)21-9-6-12-34-21/h5-9,12-14H,
10-11H2,1-4H3,(H,26,29)(H,27,31)(H,28,30)/f/h26-28H

 
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