phenyl 2-oxo-4-sulfanylidene-1H-pyrimidine-5-carboxylate

C11H8N2O3S — CID 142660292

IUPACphenyl 2-oxo-4-sulfanylidene-1H-pyrimidine-5-carboxylate
SMILESO=C(Oc1ccccc1)c1c[nH]c(=O)[nH]c1=S
InChIInChI=1S/C11H8N2O3S/c14-10(16-7-4-2-1-3-5-7)8-6-12-11(15)13-9(8)17/h1-6H,(H2,12,13,15,17)
InChIKeyUIMRMRXXBVXRSH-UHFFFAOYSA-N
MW248.26 g/mol
LogP1.65
Rot. Bonds2

About phenyl 2-oxo-4-sulfanylidene-1H-pyrimidine-5-carboxylate

phenyl 2-oxo-4-sulfanylidene-1H-pyrimidine-5-carboxylate (PubChem CID 142660292) has the molecular formula C11H8N2O3S and a molecular weight of 248.26 g/mol. Its IUPAC name is phenyl 2-oxo-4-sulfanylidene-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Namephenyl 2-oxo-4-sulfanylidene-1H-pyrimidine-5-carboxylate
PubChem CID142660292
Molecular FormulaC11H8N2O3S
Molecular Weight248.26 g/mol
Exact Mass248.03
IUPAC Namephenyl 2-oxo-4-sulfanylidene-1H-pyrimidine-5-carboxylate
SMILESO=C(Oc1ccccc1)c1c[nH]c(=O)[nH]c1=S
InChIInChI=1S/C11H8N2O3S/c14-10(16-7-4-2-1-3-5-7)8-6-12-11(15)13-9(8)17/h1-6H,(H2,12,13,15,17)
InChIKeyUIMRMRXXBVXRSH-UHFFFAOYSA-N
XLogP1.65
TPSA74.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.26
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

phenyl 2-iodobenzoate
CID 11416063
(2,4-dioxo-1H-pyrimidin-5-yl) benzoate
CID 154115607
diphenyl benzene-1,2-dicarboxylate;phenol
CID 174922398
diphenyl 4,6-dihydroxybenzene-1,3-dicarboxylate
CID 154114345
phenyl 2-sulfanylidene-3H-1,3-benzothiazole-4-carboxylate
CID 175324154
formaldehyde;phenyl 2-hydroxybenzoate
CID 70193884
diphenyl benzene-1,2-dicarboxylate;trihydroxy(methyl)phosphanium
CID 158752634
diphenyl 2,5-dichlorobenzene-1,4-dicarboxylate
CID 154094217
phenyl 2-acetylbenzoate
CID 102060857
phenyl 2-sulfanylidene-3H-1,3-thiazole-4-carboxylate
CID 71344007
4-(1H-indole-3-carbonyloxy)benzoic acid
CID 71564483
phenyl 2-phenoxybenzoate
CID 2471273

Frequently Asked Questions

What is the IUPAC name of phenyl 2-oxo-4-sulfanylidene-1H-pyrimidine-5-carboxylate?
The IUPAC name of phenyl 2-oxo-4-sulfanylidene-1H-pyrimidine-5-carboxylate (CID 142660292) is phenyl 2-oxo-4-sulfanylidene-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for phenyl 2-oxo-4-sulfanylidene-1H-pyrimidine-5-carboxylate?
The canonical SMILES for phenyl 2-oxo-4-sulfanylidene-1H-pyrimidine-5-carboxylate is O=C(Oc1ccccc1)c1c[nH]c(=O)[nH]c1=S.
What is the InChIKey of phenyl 2-oxo-4-sulfanylidene-1H-pyrimidine-5-carboxylate?
The InChIKey is UIMRMRXXBVXRSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N2O3S/c14-10(16-7-4-2-1-3-5-7)8-6-12-11(15)13-9(8)17/h1-6H,(H2,12,13,15,17).
What are the key properties of phenyl 2-oxo-4-sulfanylidene-1H-pyrimidine-5-carboxylate?
phenyl 2-oxo-4-sulfanylidene-1H-pyrimidine-5-carboxylate has a molecular weight of 248.26 g/mol, XLogP of 1.65, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 2-oxo-4-sulfanylidene-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 142660292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).