2-[(4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]isoindole-1,3-dione

C13H9N3O4S — CID 3959221

IUPAC2-[(4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CSc1nc(O)cc(=O)[nH]1
InChIInChI=1S/C13H9N3O4S/c17-9-5-10(18)15-13(14-9)21-6-16-11(19)7-3-1-2-4-8(7)12(16)20/h1-5H,6H2,(H2,14,15,17,18)
InChIKeyAWAUKCVALAISCR-UHFFFAOYSA-N
MW303.30 g/mol
LogP0.82
Rot. Bonds3

About 2-[(4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]isoindole-1,3-dione

2-[(4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]isoindole-1,3-dione (PubChem CID 3959221) has the molecular formula C13H9N3O4S and a molecular weight of 303.30 g/mol. Its IUPAC name is 2-[(4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[(4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]isoindole-1,3-dione
PubChem CID3959221
Molecular FormulaC13H9N3O4S
Molecular Weight303.30 g/mol
Exact Mass303.03
IUPAC Name2-[(4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CSc1nc(O)cc(=O)[nH]1
InChIInChI=1S/C13H9N3O4S/c17-9-5-10(18)15-13(14-9)21-6-16-11(19)7-3-1-2-4-8(7)12(16)20/h1-5H,6H2,(H2,14,15,17,18)
InChIKeyAWAUKCVALAISCR-UHFFFAOYSA-N
XLogP0.82
TPSA103.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.30
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-hydroxy-2-[(4-hydroxy-6-oxo-1H-pyrimidin-2-yl)disulfanyl]-1H-pyrimidin-6-one
CID 20587221
4-hydroxy-2-[2-(4-hydroxyphenyl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one
CID 680763
4-hydroxy-2-[2-(1H-indol-3-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one
CID 723051
2-[(4-bromophenyl)methylsulfanyl]-4-hydroxy-1H-pyrimidin-6-one
CID 19643963
2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-hydroxy-1H-pyrimidin-6-one
CID 1108281
methyl 2-[2-[2-(1,3-dioxoisoindol-2-yl)ethylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetate
CID 135596918
2-(naphthalen-2-ylsulfanylmethyl)isoindole-1,3-dione
CID 2500697
2-[3-[(4-butyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propyl]isoindole-1,3-dione
CID 136685197
2-[2-(1-adamantyl)-2-oxoethyl]sulfanyl-4-hydroxy-1H-pyrimidin-6-one
CID 2836543
CID 70357325
CID 70357325
N-(4-bromophenyl)-2-[(4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 1376031
N-(4-ethylphenyl)-2-[(4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 19644003

Frequently Asked Questions

What is the IUPAC name of 2-[(4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]isoindole-1,3-dione?
The IUPAC name of 2-[(4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]isoindole-1,3-dione (CID 3959221) is 2-[(4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[(4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]isoindole-1,3-dione?
The canonical SMILES for 2-[(4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1CSc1nc(O)cc(=O)[nH]1.
What is the InChIKey of 2-[(4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]isoindole-1,3-dione?
The InChIKey is AWAUKCVALAISCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9N3O4S/c17-9-5-10(18)15-13(14-9)21-6-16-11(19)7-3-1-2-4-8(7)12(16)20/h1-5H,6H2,(H2,14,15,17,18).
What are the key properties of 2-[(4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]isoindole-1,3-dione?
2-[(4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]isoindole-1,3-dione has a molecular weight of 303.30 g/mol, XLogP of 0.82, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]isoindole-1,3-dione is sourced from PubChem (CID 3959221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).