5-[(3-fluorophenyl)methyl]-2-methylsulfanyl-3H-pyrano[2,3-d]pyrimidine-4,7-dione;5-[(3-fluorophenyl)methyl]-2-methylsulfonyl-3H-pyrano[2,3-d]pyrimidine-4,7-dione

C30H22F2N4O8S2 — CID 161036350

IUPAC5-[(3-fluorophenyl)methyl]-2-methylsulfanyl-3H-pyrano[2,3-d]pyrimidine-4,7-dione;5-[(3-fluorophenyl)methyl]-2-methylsulfonyl-3H-pyrano[2,3-d]pyrimidine-4,7-dione
SMILESCS(=O)(=O)c1nc2oc(=O)cc(Cc3cccc(F)c3)c2c(=O)[nH]1.CSc1nc2oc(=O)cc(Cc3cccc(F)c3)c2c(=O)[nH]1
InChIInChI=1S/C15H11FN2O5S.C15H11FN2O3S/c1-24(21,22)15-17-13(20)12-9(7-11(19)23-14(12)18-15)5-8-3-2-4-10(16)6-8;1-22-15-17-13(20)12-9(7-11(19)21-14(12)18-15)5-8-3-2-4-10(16)6-8/h2-4,6-7H,5H2,1H3,(H,17,18,20);2-4,6-7H,5H2,1H3,(H,17,18,20)
InChIKeyUAHKJNSTOHGRNG-UHFFFAOYSA-N
MW668.66 g/mol
LogP3.34
Rot. Bonds6

About 5-[(3-fluorophenyl)methyl]-2-methylsulfanyl-3H-pyrano[2,3-d]pyrimidine-4,7-dione;5-[(3-fluorophenyl)methyl]-2-methylsulfonyl-3H-pyrano[2,3-d]pyrimidine-4,7-dione

5-[(3-fluorophenyl)methyl]-2-methylsulfanyl-3H-pyrano[2,3-d]pyrimidine-4,7-dione;5-[(3-fluorophenyl)methyl]-2-methylsulfonyl-3H-pyrano[2,3-d]pyrimidine-4,7-dione (PubChem CID 161036350) has the molecular formula C30H22F2N4O8S2 and a molecular weight of 668.66 g/mol. Its IUPAC name is 5-[(3-fluorophenyl)methyl]-2-methylsulfanyl-3H-pyrano[2,3-d]pyrimidine-4,7-dione;5-[(3-fluorophenyl)methyl]-2-methylsulfonyl-3H-pyrano[2,3-d]pyrimidine-4,7-dione.

Molecular Properties

Compound Name5-[(3-fluorophenyl)methyl]-2-methylsulfanyl-3H-pyrano[2,3-d]pyrimidine-4,7-dione;5-[(3-fluorophenyl)methyl]-2-methylsulfonyl-3H-pyrano[2,3-d]pyrimidine-4,7-dione
PubChem CID161036350
Molecular FormulaC30H22F2N4O8S2
Molecular Weight668.66 g/mol
Exact Mass668.08
IUPAC Name5-[(3-fluorophenyl)methyl]-2-methylsulfanyl-3H-pyrano[2,3-d]pyrimidine-4,7-dione;5-[(3-fluorophenyl)methyl]-2-methylsulfonyl-3H-pyrano[2,3-d]pyrimidine-4,7-dione
SMILESCS(=O)(=O)c1nc2oc(=O)cc(Cc3cccc(F)c3)c2c(=O)[nH]1.CSc1nc2oc(=O)cc(Cc3cccc(F)c3)c2c(=O)[nH]1
InChIInChI=1S/C15H11FN2O5S.C15H11FN2O3S/c1-24(21,22)15-17-13(20)12-9(7-11(19)23-14(12)18-15)5-8-3-2-4-10(16)6-8;1-22-15-17-13(20)12-9(7-11(19)21-14(12)18-15)5-8-3-2-4-10(16)6-8/h2-4,6-7H,5H2,1H3,(H,17,18,20);2-4,6-7H,5H2,1H3,(H,17,18,20)
InChIKeyUAHKJNSTOHGRNG-UHFFFAOYSA-N
XLogP3.34
TPSA186.06 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.66
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 5-[(3-fluorophenyl)methyl]-2-methylsulfanyl-3H-pyrano[2,3-d]pyrimidine-4,7-dione;5-[(3-fluorophenyl)methyl]-2-methylsulfonyl-3H-pyrano[2,3-d]pyrimidine-4,7-dione?
The IUPAC name of 5-[(3-fluorophenyl)methyl]-2-methylsulfanyl-3H-pyrano[2,3-d]pyrimidine-4,7-dione;5-[(3-fluorophenyl)methyl]-2-methylsulfonyl-3H-pyrano[2,3-d]pyrimidine-4,7-dione (CID 161036350) is 5-[(3-fluorophenyl)methyl]-2-methylsulfanyl-3H-pyrano[2,3-d]pyrimidine-4,7-dione;5-[(3-fluorophenyl)methyl]-2-methylsulfonyl-3H-pyrano[2,3-d]pyrimidine-4,7-dione.
What is the SMILES notation for 5-[(3-fluorophenyl)methyl]-2-methylsulfanyl-3H-pyrano[2,3-d]pyrimidine-4,7-dione;5-[(3-fluorophenyl)methyl]-2-methylsulfonyl-3H-pyrano[2,3-d]pyrimidine-4,7-dione?
The canonical SMILES for 5-[(3-fluorophenyl)methyl]-2-methylsulfanyl-3H-pyrano[2,3-d]pyrimidine-4,7-dione;5-[(3-fluorophenyl)methyl]-2-methylsulfonyl-3H-pyrano[2,3-d]pyrimidine-4,7-dione is CS(=O)(=O)c1nc2oc(=O)cc(Cc3cccc(F)c3)c2c(=O)[nH]1.CSc1nc2oc(=O)cc(Cc3cccc(F)c3)c2c(=O)[nH]1.
What is the InChIKey of 5-[(3-fluorophenyl)methyl]-2-methylsulfanyl-3H-pyrano[2,3-d]pyrimidine-4,7-dione;5-[(3-fluorophenyl)methyl]-2-methylsulfonyl-3H-pyrano[2,3-d]pyrimidine-4,7-dione?
The InChIKey is UAHKJNSTOHGRNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11FN2O5S.C15H11FN2O3S/c1-24(21,22)15-17-13(20)12-9(7-11(19)23-14(12)18-15)5-8-3-2-4-10(16)6-8;1-22-15-17-13(20)12-9(7-11(19)21-14(12)18-15)5-8-3-2-4-10(16)6-8/h2-4,6-7H,5H2,1H3,(H,17,18,20);2-4,6-7H,5H2,1H3,(H,17,18,20).
What are the key properties of 5-[(3-fluorophenyl)methyl]-2-methylsulfanyl-3H-pyrano[2,3-d]pyrimidine-4,7-dione;5-[(3-fluorophenyl)methyl]-2-methylsulfonyl-3H-pyrano[2,3-d]pyrimidine-4,7-dione?
5-[(3-fluorophenyl)methyl]-2-methylsulfanyl-3H-pyrano[2,3-d]pyrimidine-4,7-dione;5-[(3-fluorophenyl)methyl]-2-methylsulfonyl-3H-pyrano[2,3-d]pyrimidine-4,7-dione has a molecular weight of 668.66 g/mol, XLogP of 3.34, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-fluorophenyl)methyl]-2-methylsulfanyl-3H-pyrano[2,3-d]pyrimidine-4,7-dione;5-[(3-fluorophenyl)methyl]-2-methylsulfonyl-3H-pyrano[2,3-d]pyrimidine-4,7-dione is sourced from PubChem (CID 161036350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).