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ASN 04428878 N-(4-aminophenyl)-2-[[3-(4-methylphenyl)-4-oxo-5,6,7,,8-t

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摘 要:ASN 04428878 N-(4-aminophenyl)-2-[[3-(4-methylphenyl)-4-oxo-5,6,7,,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide,Canonical SMILES: CC1=CC=C(C=C1)N2C(=O)C3=C(N=C2SCC(=O)NC4=CC=C(C=C4)N)SC5=C3CCCC5,InChI: InChI=1/C25H24N4O2S2/c1-1
[Synonyms]
ASN 04428878
[Structure]
ASN 04428878 N-(4-aminophenyl)-2-[[3-(4-methylphenyl)-4-oxo-5,6,7,,8-t

[ Properties Computed from Structure]
Molecular Weight476.61366 [g/mol]
Molecular FormulaC25H24N4O2S2
XLogP2.5
H-Bond Donor2
H-Bond Acceptor4
Rotatable Bond Count5
Tautomer Count2
Exact Mass476.134067
MonoIsotopic Mass476.134067
Topological Polar Surface Area87.8
Heavy Atom Count33
Formal Charge0
Complexity762
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-(4-aminophenyl)-2-[[3-(4-methylphenyl)-4-oxo-5,6,7,
8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
Canonical SMILES: CC1=CC=C(C=C1)N2C(=O)C3=C(N=C2SCC(=O)NC4=CC=C(C=C4)N)SC5=C3CCCC5
InChI: InChI=1/C25H24N4O2S2/c1-15-6-12-18(13-7-15)29-24(31)22-19-4-2-3-5-20(19)
33-23(22)28-25(29)32-14-21(30)27-17-10-8-16(26)9-11-17/h6-13H,2-5,14,
26H2,1H3,(H,27,30)/f/h27H

 
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