3-[(1S)-1-[2-butyl-5-[4-(2-fluorophenyl)phenyl]sulfonyl-4-hydroxy-6-oxopyrimidin-1-yl]propyl]benzonitrile

C30H28FN3O4S — CID 138698157

IUPAC3-[(1S)-1-[2-butyl-5-[4-(2-fluorophenyl)phenyl]sulfonyl-4-hydroxy-6-oxopyrimidin-1-yl]propyl]benzonitrile
SMILESCCCCc1nc(O)c(S(=O)(=O)c2ccc(-c3ccccc3F)cc2)c(=O)n1[C@@H](CC)c1cccc(C#N)c1
InChIInChI=1S/C30H28FN3O4S/c1-3-5-13-27-33-29(35)28(30(36)34(27)26(4-2)22-10-8-9-20(18-22)19-32)39(37,38)23-16-14-21(15-17-23)24-11-6-7-12-25(24)31/h6-12,14-18,26,35H,3-5,13H2,1-2H3/t26-/m0/s1
InChIKeyRTVGAQNEOWAZIS-SANMLTNESA-N
MW545.64 g/mol
LogP5.80
Rot. Bonds9

About 3-[(1S)-1-[2-butyl-5-[4-(2-fluorophenyl)phenyl]sulfonyl-4-hydroxy-6-oxopyrimidin-1-yl]propyl]benzonitrile

3-[(1S)-1-[2-butyl-5-[4-(2-fluorophenyl)phenyl]sulfonyl-4-hydroxy-6-oxopyrimidin-1-yl]propyl]benzonitrile (PubChem CID 138698157) has the molecular formula C30H28FN3O4S and a molecular weight of 545.64 g/mol. Its IUPAC name is 3-[(1S)-1-[2-butyl-5-[4-(2-fluorophenyl)phenyl]sulfonyl-4-hydroxy-6-oxopyrimidin-1-yl]propyl]benzonitrile.

Molecular Properties

Compound Name3-[(1S)-1-[2-butyl-5-[4-(2-fluorophenyl)phenyl]sulfonyl-4-hydroxy-6-oxopyrimidin-1-yl]propyl]benzonitrile
PubChem CID138698157
Molecular FormulaC30H28FN3O4S
Molecular Weight545.64 g/mol
Exact Mass545.18
IUPAC Name3-[(1S)-1-[2-butyl-5-[4-(2-fluorophenyl)phenyl]sulfonyl-4-hydroxy-6-oxopyrimidin-1-yl]propyl]benzonitrile
SMILESCCCCc1nc(O)c(S(=O)(=O)c2ccc(-c3ccccc3F)cc2)c(=O)n1[C@@H](CC)c1cccc(C#N)c1
InChIInChI=1S/C30H28FN3O4S/c1-3-5-13-27-33-29(35)28(30(36)34(27)26(4-2)22-10-8-9-20(18-22)19-32)39(37,38)23-16-14-21(15-17-23)24-11-6-7-12-25(24)31/h6-12,14-18,26,35H,3-5,13H2,1-2H3/t26-/m0/s1
InChIKeyRTVGAQNEOWAZIS-SANMLTNESA-N
XLogP5.80
TPSA113.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.64
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-[2-butyl-5-[4-(2-fluorophenyl)phenyl]sulfonyl-4-hydroxy-6-oxopyrimidin-1-yl]propyl]benzonitrile?
The IUPAC name of 3-[(1S)-1-[2-butyl-5-[4-(2-fluorophenyl)phenyl]sulfonyl-4-hydroxy-6-oxopyrimidin-1-yl]propyl]benzonitrile (CID 138698157) is 3-[(1S)-1-[2-butyl-5-[4-(2-fluorophenyl)phenyl]sulfonyl-4-hydroxy-6-oxopyrimidin-1-yl]propyl]benzonitrile.
What is the SMILES notation for 3-[(1S)-1-[2-butyl-5-[4-(2-fluorophenyl)phenyl]sulfonyl-4-hydroxy-6-oxopyrimidin-1-yl]propyl]benzonitrile?
The canonical SMILES for 3-[(1S)-1-[2-butyl-5-[4-(2-fluorophenyl)phenyl]sulfonyl-4-hydroxy-6-oxopyrimidin-1-yl]propyl]benzonitrile is CCCCc1nc(O)c(S(=O)(=O)c2ccc(-c3ccccc3F)cc2)c(=O)n1[C@@H](CC)c1cccc(C#N)c1.
What is the InChIKey of 3-[(1S)-1-[2-butyl-5-[4-(2-fluorophenyl)phenyl]sulfonyl-4-hydroxy-6-oxopyrimidin-1-yl]propyl]benzonitrile?
The InChIKey is RTVGAQNEOWAZIS-SANMLTNESA-N. The full InChI is InChI=1S/C30H28FN3O4S/c1-3-5-13-27-33-29(35)28(30(36)34(27)26(4-2)22-10-8-9-20(18-22)19-32)39(37,38)23-16-14-21(15-17-23)24-11-6-7-12-25(24)31/h6-12,14-18,26,35H,3-5,13H2,1-2H3/t26-/m0/s1.
What are the key properties of 3-[(1S)-1-[2-butyl-5-[4-(2-fluorophenyl)phenyl]sulfonyl-4-hydroxy-6-oxopyrimidin-1-yl]propyl]benzonitrile?
3-[(1S)-1-[2-butyl-5-[4-(2-fluorophenyl)phenyl]sulfonyl-4-hydroxy-6-oxopyrimidin-1-yl]propyl]benzonitrile has a molecular weight of 545.64 g/mol, XLogP of 5.80, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-1-[2-butyl-5-[4-(2-fluorophenyl)phenyl]sulfonyl-4-hydroxy-6-oxopyrimidin-1-yl]propyl]benzonitrile is sourced from PubChem (CID 138698157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).