2-[(Z)-2-hydroxy-4-oxopent-2-en-3-yl]sulfanyl-4-phenyl-1H-pyrimidin-6-one

C15H14N2O3S — CID 135848229

IUPAC2-[(Z)-2-hydroxy-4-oxopent-2-en-3-yl]sulfanyl-4-phenyl-1H-pyrimidin-6-one
SMILESCC(=O)/C(Sc1nc(-c2ccccc2)cc(=O)[nH]1)=C(\C)O
InChIInChI=1S/C15H14N2O3S/c1-9(18)14(10(2)19)21-15-16-12(8-13(20)17-15)11-6-4-3-5-7-11/h3-8,18H,1-2H3,(H,16,17,20)/b14-9-
InChIKeyHZKXJDBYTFIABF-ZROIWOOFSA-N
MW302.36 g/mol
LogP2.91
Rot. Bonds4

About 2-[(Z)-2-hydroxy-4-oxopent-2-en-3-yl]sulfanyl-4-phenyl-1H-pyrimidin-6-one

2-[(Z)-2-hydroxy-4-oxopent-2-en-3-yl]sulfanyl-4-phenyl-1H-pyrimidin-6-one (PubChem CID 135848229) has the molecular formula C15H14N2O3S and a molecular weight of 302.36 g/mol. Its IUPAC name is 2-[(Z)-2-hydroxy-4-oxopent-2-en-3-yl]sulfanyl-4-phenyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[(Z)-2-hydroxy-4-oxopent-2-en-3-yl]sulfanyl-4-phenyl-1H-pyrimidin-6-one
PubChem CID135848229
Molecular FormulaC15H14N2O3S
Molecular Weight302.36 g/mol
Exact Mass302.07
IUPAC Name2-[(Z)-2-hydroxy-4-oxopent-2-en-3-yl]sulfanyl-4-phenyl-1H-pyrimidin-6-one
SMILESCC(=O)/C(Sc1nc(-c2ccccc2)cc(=O)[nH]1)=C(\C)O
InChIInChI=1S/C15H14N2O3S/c1-9(18)14(10(2)19)21-15-16-12(8-13(20)17-15)11-6-4-3-5-7-11/h3-8,18H,1-2H3,(H,16,17,20)/b14-9-
InChIKeyHZKXJDBYTFIABF-ZROIWOOFSA-N
XLogP2.91
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.36
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-(3-oxobutylsulfanyl)-4-phenyl-1H-pyrimidin-6-one
CID 137010360
methyl 2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetate
CID 135561455
(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanylmethyl 2-methylprop-2-enoate
CID 166950056
N-(6-oxo-4-phenyl-1H-pyrimidin-2-yl)acetamide
CID 135590630
2,4-diphenyl-1H-pyrimidin-6-one
CID 135475560
benzyl 2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]propanoate
CID 136685527
N-(4-acetylphenyl)-2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 135496922
(2R)-N-cyclohexyl-2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]propanamide
CID 136807791
2-(methylaminomethyl)-4-phenyl-1H-pyrimidin-6-one
CID 135577957
(2S)-N-(4-acetylphenyl)-2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]propanamide
CID 135763787
methyl 4-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanylmethyl]benzoate
CID 135561481
N-(4-hydroxyphenyl)-2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]propanamide
CID 136685480

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-2-hydroxy-4-oxopent-2-en-3-yl]sulfanyl-4-phenyl-1H-pyrimidin-6-one?
The IUPAC name of 2-[(Z)-2-hydroxy-4-oxopent-2-en-3-yl]sulfanyl-4-phenyl-1H-pyrimidin-6-one (CID 135848229) is 2-[(Z)-2-hydroxy-4-oxopent-2-en-3-yl]sulfanyl-4-phenyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[(Z)-2-hydroxy-4-oxopent-2-en-3-yl]sulfanyl-4-phenyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[(Z)-2-hydroxy-4-oxopent-2-en-3-yl]sulfanyl-4-phenyl-1H-pyrimidin-6-one is CC(=O)/C(Sc1nc(-c2ccccc2)cc(=O)[nH]1)=C(\C)O.
What is the InChIKey of 2-[(Z)-2-hydroxy-4-oxopent-2-en-3-yl]sulfanyl-4-phenyl-1H-pyrimidin-6-one?
The InChIKey is HZKXJDBYTFIABF-ZROIWOOFSA-N. The full InChI is InChI=1S/C15H14N2O3S/c1-9(18)14(10(2)19)21-15-16-12(8-13(20)17-15)11-6-4-3-5-7-11/h3-8,18H,1-2H3,(H,16,17,20)/b14-9-.
What are the key properties of 2-[(Z)-2-hydroxy-4-oxopent-2-en-3-yl]sulfanyl-4-phenyl-1H-pyrimidin-6-one?
2-[(Z)-2-hydroxy-4-oxopent-2-en-3-yl]sulfanyl-4-phenyl-1H-pyrimidin-6-one has a molecular weight of 302.36 g/mol, XLogP of 2.91, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-2-hydroxy-4-oxopent-2-en-3-yl]sulfanyl-4-phenyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135848229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).