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335215-50-4 | 2-(4-Fluoro-phenyl)-5,6,7,8-tetrahydro-3H-benzo[4,5]thieno[2,3-d]pyrimidin-4-one
CAS No: 335215-50-4 Catalog No: AG01EVG7 MDL No:
Product Description
Catalog Number:
AG01EVG7
Chemical Name:
2-(4-Fluoro-phenyl)-5,6,7,8-tetrahydro-3H-benzo[4,5]thieno[2,3-d]pyrimidin-4-one
CAS Number:
335215-50-4
Molecular Formula:
C16H13FN2OS
Molecular Weight:
300.3506
IUPAC Name:
2-(4-fluorophenyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
InChI:
InChI=1S/C16H13FN2OS/c17-10-7-5-9(6-8-10)14-18-15(20)13-11-3-1-2-4-12(11)21-16(13)19-14/h5-8H,1-4H2,(H,18,19,20)
InChI Key:
KAOOMLBGJNXBLA-UHFFFAOYSA-N
SMILES:
Fc1ccc(cc1)c1nc2sc3c(c2c(=O)[nH]1)CCCC3
Properties
Complexity:
461
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
300.073g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
300.351g/mol
Monoisotopic Mass:
300.073g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
69.7A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.7
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