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5-hydroxy-2-[4-[[3-[[2-(2-methylphenyl)acetyl]amino]phenyl],sulfonylc

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摘 要: 5-hydroxy-2-[4-[[3-[[2-(2-methylphenyl)acetyl]amino]phenyl],sulfonylcarbamoylamino]thiophen-3-yl]-6-oxo-3H-pyrimidine-4-carboxylic,acid,Canonical SMILES: CC1=CC=CC=C1CC(=O)NC2=CC(=CC=C2)S(=O)(=O)NC(=O)NC3=CSC=C3C4=NC(=O)C(=C,(N4)C(=O)O)O,InChI: InCh
[Synonyms]

[Structure]
 5-hydroxy-2-[4-[[3-[[2-(2-methylphenyl)acetyl]amino]phenyl],sulfonylc

[ Properties Computed from Structure]
Molecular Weight583.59294 [g/mol]
Molecular FormulaC25H21N5O8S2
XLogP1.3
H-Bond Donor6
H-Bond Acceptor9
Rotatable Bond Count8
Tautomer Count54
Exact Mass583.083154
MonoIsotopic Mass583.083154
Topological Polar Surface Area203
Heavy Atom Count40
Formal Charge0
Complexity1200
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: 5-hydroxy-2-[4-[[3-[[2-(2-methylphenyl)acetyl]amino]phenyl]
sulfonylcarbamoylamino]thiophen-3-yl]-6-oxo-3H-pyrimidine-4-carboxylic
acid
Canonical SMILES: CC1=CC=CC=C1CC(=O)NC2=CC(=CC=C2)S(=O)(=O)NC(=O)NC3=CSC=C3C4=NC(=O)C(=C
(N4)C(=O)O)O
InChI: InChI=1/C25H21N5O8S2/c1-13-5-2-3-6-14(13)9-19(31)26-15-7-4-8-16(10-15)40
(37,
38)30-25(36)27-18-12-39-11-17(18)22-28-20(24(34)35)21(32)23(33)29-22/h2-
8,10-12,32H,9H2,1H3,(H,26,31)(H,34,35)(H2,27,30,36)(H,28,29,
33)/f/h26-28,30,34H

 
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