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PB-04836507 ethyl,2-[[2-[[4-amino-5-(2-fluorophenyl)-1,2,,4-triazol-3-

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摘 要:PB-04836507 ethyl,2-[[2-[[4-amino-5-(2-fluorophenyl)-1,2,,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-ethyl-4-methylthiophene-3-,carboxylate,Canonical SMILES: CCC1=C(C(=C(S1)NC(=O)CSC2=NN=C(N2N)C3=CC=CC=C3F)C(=O)OCC)C,InChI: InChI=1/C20H22FN5O3S2/c1-4-14
[Synonyms]
PB-04836507
[Structure]
PB-04836507 ethyl,2-[[2-[[4-amino-5-(2-fluorophenyl)-1,2,,4-triazol-3-

[ Properties Computed from Structure]
Molecular Weight463.548783 [g/mol]
Molecular FormulaC20H22FN5O3S2
XLogP3.1
H-Bond Donor2
H-Bond Acceptor8
Rotatable Bond Count9
Tautomer Count4
Exact Mass463.114809
MonoIsotopic Mass463.114809
Topological Polar Surface Area112
Heavy Atom Count31
Formal Charge0
Complexity634
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: ethyl
2-[[2-[[4-amino-5-(2-fluorophenyl)-1,2,
4-triazol-3-yl]sulfanyl]acetyl]amino]-5-ethyl-4-methylthiophene-3-
carboxylate
Canonical SMILES: CCC1=C(C(=C(S1)NC(=O)CSC2=NN=C(N2N)C3=CC=CC=C3F)C(=O)OCC)C
InChI: InChI=1/C20H22FN5O3S2/c1-4-14-11(3)16(19(28)29-5-2)18(31-14)23-15(27)10-
30-20-25-24-17(26(20)22)12-8-6-7-9-13(12)21/h6-9H,4-5,10,22H2,1-3H3,(H,
23,27)/f/h23H

 
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