5-[(3-fluorophenyl)methyl]-2-sulfanylidene-1H-pyrano[2,3-d]pyrimidine-4,7-dione

C14H9FN2O3S — CID 58925908

IUPAC5-[(3-fluorophenyl)methyl]-2-sulfanylidene-1H-pyrano[2,3-d]pyrimidine-4,7-dione
SMILESO=c1cc(Cc2cccc(F)c2)c2c(=O)[nH]c(=S)[nH]c2o1
InChIInChI=1S/C14H9FN2O3S/c15-9-3-1-2-7(5-9)4-8-6-10(18)20-13-11(8)12(19)16-14(21)17-13/h1-3,5-6H,4H2,(H2,16,17,19,21)
InChIKeyVDUPEFFUEDPPQM-UHFFFAOYSA-N
MW304.30 g/mol
LogP2.27
Rot. Bonds2

About 5-[(3-fluorophenyl)methyl]-2-sulfanylidene-1H-pyrano[2,3-d]pyrimidine-4,7-dione

5-[(3-fluorophenyl)methyl]-2-sulfanylidene-1H-pyrano[2,3-d]pyrimidine-4,7-dione (PubChem CID 58925908) has the molecular formula C14H9FN2O3S and a molecular weight of 304.30 g/mol. Its IUPAC name is 5-[(3-fluorophenyl)methyl]-2-sulfanylidene-1H-pyrano[2,3-d]pyrimidine-4,7-dione.

Molecular Properties

Compound Name5-[(3-fluorophenyl)methyl]-2-sulfanylidene-1H-pyrano[2,3-d]pyrimidine-4,7-dione
PubChem CID58925908
Molecular FormulaC14H9FN2O3S
Molecular Weight304.30 g/mol
Exact Mass304.03
IUPAC Name5-[(3-fluorophenyl)methyl]-2-sulfanylidene-1H-pyrano[2,3-d]pyrimidine-4,7-dione
SMILESO=c1cc(Cc2cccc(F)c2)c2c(=O)[nH]c(=S)[nH]c2o1
InChIInChI=1S/C14H9FN2O3S/c15-9-3-1-2-7(5-9)4-8-6-10(18)20-13-11(8)12(19)16-14(21)17-13/h1-3,5-6H,4H2,(H2,16,17,19,21)
InChIKeyVDUPEFFUEDPPQM-UHFFFAOYSA-N
XLogP2.27
TPSA78.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.30
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(3-fluorophenyl)methyl]-2-sulfanylidene-1H-pyrano[2,3-d]pyrimidine-4,7-dione?
The IUPAC name of 5-[(3-fluorophenyl)methyl]-2-sulfanylidene-1H-pyrano[2,3-d]pyrimidine-4,7-dione (CID 58925908) is 5-[(3-fluorophenyl)methyl]-2-sulfanylidene-1H-pyrano[2,3-d]pyrimidine-4,7-dione.
What is the SMILES notation for 5-[(3-fluorophenyl)methyl]-2-sulfanylidene-1H-pyrano[2,3-d]pyrimidine-4,7-dione?
The canonical SMILES for 5-[(3-fluorophenyl)methyl]-2-sulfanylidene-1H-pyrano[2,3-d]pyrimidine-4,7-dione is O=c1cc(Cc2cccc(F)c2)c2c(=O)[nH]c(=S)[nH]c2o1.
What is the InChIKey of 5-[(3-fluorophenyl)methyl]-2-sulfanylidene-1H-pyrano[2,3-d]pyrimidine-4,7-dione?
The InChIKey is VDUPEFFUEDPPQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9FN2O3S/c15-9-3-1-2-7(5-9)4-8-6-10(18)20-13-11(8)12(19)16-14(21)17-13/h1-3,5-6H,4H2,(H2,16,17,19,21).
What are the key properties of 5-[(3-fluorophenyl)methyl]-2-sulfanylidene-1H-pyrano[2,3-d]pyrimidine-4,7-dione?
5-[(3-fluorophenyl)methyl]-2-sulfanylidene-1H-pyrano[2,3-d]pyrimidine-4,7-dione has a molecular weight of 304.30 g/mol, XLogP of 2.27, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-fluorophenyl)methyl]-2-sulfanylidene-1H-pyrano[2,3-d]pyrimidine-4,7-dione is sourced from PubChem (CID 58925908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).