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ZINC00648341,IVK/1009595, methyl,2-[[2-(2-chlorophenyl)acetyl]amino]-5

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摘 要:ZINC00648341,IVK/1009595, methyl,2-[[2-(2-chlorophenyl)acetyl]amino]-5-propan-2-ylthiophene-3-carboxylate,Canonical SMILES: CC(C)C1=CC(=C(S1)NC(=O)CC2=CC=CC=C2Cl)C(=O)OC,InChI: InChI=1/C17H18ClNO3S/c1-10(2)14-9-12(17(21)22-3)16(23-14)19-15(20)8-11-,6
[Synonyms]
ZINC00648341
IVK/1009595

[Structure]
ZINC00648341,IVK/1009595, methyl,2-[[2-(2-chlorophenyl)acetyl]amino]-5

[ Properties Computed from Structure]
Molecular Weight351.84772 [g/mol]
Molecular FormulaC17H18ClNO3S
XLogP3.5
H-Bond Donor1
H-Bond Acceptor3
Rotatable Bond Count6
Tautomer Count4
Exact Mass351.069592
MonoIsotopic Mass351.069592
Topological Polar Surface Area55.4
Heavy Atom Count23
Formal Charge0
Complexity432
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: methyl
2-[[2-(2-chlorophenyl)acetyl]amino]-5-propan-2-ylthiophene-3-carboxylate
Canonical SMILES: CC(C)C1=CC(=C(S1)NC(=O)CC2=CC=CC=C2Cl)C(=O)OC
InChI: InChI=1/C17H18ClNO3S/c1-10(2)14-9-12(17(21)22-3)16(23-14)19-15(20)8-11-
6-4-5-7-13(11)18/h4-7,9-10H,8H2,1-3H3,(H,19,20)/f/h19H

 
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