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1005161-88-5 | 5-Pyrimidinecarboxylic acid, 2-(methylthio)-4-(2-phenylethynyl)-, ethyl ester
CAS No: 1005161-88-5 Catalog No: AG000287 MDL No:
Product Description
Catalog Number:
AG000287
Chemical Name:
5-Pyrimidinecarboxylic acid, 2-(methylthio)-4-(2-phenylethynyl)-, ethyl ester
CAS Number:
1005161-88-5
Molecular Formula:
C16H14N2O2S
Molecular Weight:
298.3596
IUPAC Name:
ethyl 2-methylsulfanyl-4-(2-phenylethynyl)pyrimidine-5-carboxylate
InChI:
InChI=1S/C16H14N2O2S/c1-3-20-15(19)13-11-17-16(21-2)18-14(13)10-9-12-7-5-4-6-8-12/h4-8,11H,3H2,1-2H3
InChI Key:
DZLBEQUXMIAXDL-UHFFFAOYSA-N
SMILES:
CCOC(=O)c1cnc(nc1C#Cc1ccccc1)SC
Properties
Complexity:
409
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
298.078g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
298.36g/mol
Monoisotopic Mass:
298.078g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
77.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.3
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