4-[(3S)-2-oxo-3-pyrimidin-2-ylsulfanylpyrrolidin-1-yl]benzonitrile

C15H12N4OS — CID 124624544

IUPAC4-[(3S)-2-oxo-3-pyrimidin-2-ylsulfanylpyrrolidin-1-yl]benzonitrile
SMILESN#Cc1ccc(N2CC[C@H](Sc3ncccn3)C2=O)cc1
InChIInChI=1S/C15H12N4OS/c16-10-11-2-4-12(5-3-11)19-9-6-13(14(19)20)21-15-17-7-1-8-18-15/h1-5,7-8,13H,6,9H2/t13-/m0/s1
InChIKeyQYRDMPYPNCAJQZ-ZDUSSCGKSA-N
MW296.36 g/mol
LogP2.25
Rot. Bonds3

About 4-[(3S)-2-oxo-3-pyrimidin-2-ylsulfanylpyrrolidin-1-yl]benzonitrile

4-[(3S)-2-oxo-3-pyrimidin-2-ylsulfanylpyrrolidin-1-yl]benzonitrile (PubChem CID 124624544) has the molecular formula C15H12N4OS and a molecular weight of 296.36 g/mol. Its IUPAC name is 4-[(3S)-2-oxo-3-pyrimidin-2-ylsulfanylpyrrolidin-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[(3S)-2-oxo-3-pyrimidin-2-ylsulfanylpyrrolidin-1-yl]benzonitrile
PubChem CID124624544
Molecular FormulaC15H12N4OS
Molecular Weight296.36 g/mol
Exact Mass296.07
IUPAC Name4-[(3S)-2-oxo-3-pyrimidin-2-ylsulfanylpyrrolidin-1-yl]benzonitrile
SMILESN#Cc1ccc(N2CC[C@H](Sc3ncccn3)C2=O)cc1
InChIInChI=1S/C15H12N4OS/c16-10-11-2-4-12(5-3-11)19-9-6-13(14(19)20)21-15-17-7-1-8-18-15/h1-5,7-8,13H,6,9H2/t13-/m0/s1
InChIKeyQYRDMPYPNCAJQZ-ZDUSSCGKSA-N
XLogP2.25
TPSA69.88 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.36
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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4-[3-[methyl(1,3-thiazol-2-ylmethyl)amino]-2-oxopiperidin-1-yl]benzonitrile
CID 75499312
4-[(1S)-1-[(3S)-1-(1-methylpyrazol-4-yl)-2-oxopiperidin-3-yl]sulfanylethyl]benzonitrile
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Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-2-oxo-3-pyrimidin-2-ylsulfanylpyrrolidin-1-yl]benzonitrile?
The IUPAC name of 4-[(3S)-2-oxo-3-pyrimidin-2-ylsulfanylpyrrolidin-1-yl]benzonitrile (CID 124624544) is 4-[(3S)-2-oxo-3-pyrimidin-2-ylsulfanylpyrrolidin-1-yl]benzonitrile.
What is the SMILES notation for 4-[(3S)-2-oxo-3-pyrimidin-2-ylsulfanylpyrrolidin-1-yl]benzonitrile?
The canonical SMILES for 4-[(3S)-2-oxo-3-pyrimidin-2-ylsulfanylpyrrolidin-1-yl]benzonitrile is N#Cc1ccc(N2CC[C@H](Sc3ncccn3)C2=O)cc1.
What is the InChIKey of 4-[(3S)-2-oxo-3-pyrimidin-2-ylsulfanylpyrrolidin-1-yl]benzonitrile?
The InChIKey is QYRDMPYPNCAJQZ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H12N4OS/c16-10-11-2-4-12(5-3-11)19-9-6-13(14(19)20)21-15-17-7-1-8-18-15/h1-5,7-8,13H,6,9H2/t13-/m0/s1.
What are the key properties of 4-[(3S)-2-oxo-3-pyrimidin-2-ylsulfanylpyrrolidin-1-yl]benzonitrile?
4-[(3S)-2-oxo-3-pyrimidin-2-ylsulfanylpyrrolidin-1-yl]benzonitrile has a molecular weight of 296.36 g/mol, XLogP of 2.25, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S)-2-oxo-3-pyrimidin-2-ylsulfanylpyrrolidin-1-yl]benzonitrile is sourced from PubChem (CID 124624544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).