4-hydroxy-2-phenacylsulfanyl-5-prop-2-enyl-1H-pyrimidin-6-one

C15H14N2O3S — CID 603005

IUPAC4-hydroxy-2-phenacylsulfanyl-5-prop-2-enyl-1H-pyrimidin-6-one
SMILESC=CCc1c(O)nc(SCC(=O)c2ccccc2)[nH]c1=O
InChIInChI=1S/C15H14N2O3S/c1-2-6-11-13(19)16-15(17-14(11)20)21-9-12(18)10-7-4-3-5-8-10/h2-5,7-8H,1,6,9H2,(H2,16,17,19,20)
InChIKeyOLAOHDXMZJIUCE-UHFFFAOYSA-N
MW302.36 g/mol
LogP2.18
Rot. Bonds6

About 4-hydroxy-2-phenacylsulfanyl-5-prop-2-enyl-1H-pyrimidin-6-one

4-hydroxy-2-phenacylsulfanyl-5-prop-2-enyl-1H-pyrimidin-6-one (PubChem CID 603005) has the molecular formula C15H14N2O3S and a molecular weight of 302.36 g/mol. Its IUPAC name is 4-hydroxy-2-phenacylsulfanyl-5-prop-2-enyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-hydroxy-2-phenacylsulfanyl-5-prop-2-enyl-1H-pyrimidin-6-one
PubChem CID603005
Molecular FormulaC15H14N2O3S
Molecular Weight302.36 g/mol
Exact Mass302.07
IUPAC Name4-hydroxy-2-phenacylsulfanyl-5-prop-2-enyl-1H-pyrimidin-6-one
SMILESC=CCc1c(O)nc(SCC(=O)c2ccccc2)[nH]c1=O
InChIInChI=1S/C15H14N2O3S/c1-2-6-11-13(19)16-15(17-14(11)20)21-9-12(18)10-7-4-3-5-8-10/h2-5,7-8H,1,6,9H2,(H2,16,17,19,20)
InChIKeyOLAOHDXMZJIUCE-UHFFFAOYSA-N
XLogP2.18
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.36
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-2-phenacylsulfanyl-5-prop-2-enyl-1H-pyrimidin-6-one?
The IUPAC name of 4-hydroxy-2-phenacylsulfanyl-5-prop-2-enyl-1H-pyrimidin-6-one (CID 603005) is 4-hydroxy-2-phenacylsulfanyl-5-prop-2-enyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-hydroxy-2-phenacylsulfanyl-5-prop-2-enyl-1H-pyrimidin-6-one?
The canonical SMILES for 4-hydroxy-2-phenacylsulfanyl-5-prop-2-enyl-1H-pyrimidin-6-one is C=CCc1c(O)nc(SCC(=O)c2ccccc2)[nH]c1=O.
What is the InChIKey of 4-hydroxy-2-phenacylsulfanyl-5-prop-2-enyl-1H-pyrimidin-6-one?
The InChIKey is OLAOHDXMZJIUCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O3S/c1-2-6-11-13(19)16-15(17-14(11)20)21-9-12(18)10-7-4-3-5-8-10/h2-5,7-8H,1,6,9H2,(H2,16,17,19,20).
What are the key properties of 4-hydroxy-2-phenacylsulfanyl-5-prop-2-enyl-1H-pyrimidin-6-one?
4-hydroxy-2-phenacylsulfanyl-5-prop-2-enyl-1H-pyrimidin-6-one has a molecular weight of 302.36 g/mol, XLogP of 2.18, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-2-phenacylsulfanyl-5-prop-2-enyl-1H-pyrimidin-6-one is sourced from PubChem (CID 603005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).