[7-(8-chloronaphthalen-1-yl)-5-methyl-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl] trifluoromethanesulfonate

C20H16ClF3N2O4S2 — CID 164735306

IUPAC[7-(8-chloronaphthalen-1-yl)-5-methyl-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl] trifluoromethanesulfonate
SMILESCSc1nc2c(c(OS(=O)(=O)C(F)(F)F)n1)C(C)OC(c1cccc3cccc(Cl)c13)C2
InChIInChI=1S/C20H16ClF3N2O4S2/c1-10-16-14(25-19(31-2)26-18(16)30-32(27,28)20(22,23)24)9-15(29-10)12-7-3-5-11-6-4-8-13(21)17(11)12/h3-8,10,15H,9H2,1-2H3
InChIKeyJUPSETXQXJIWOQ-UHFFFAOYSA-N
MW504.94 g/mol
LogP5.61
Rot. Bonds4

About [7-(8-chloronaphthalen-1-yl)-5-methyl-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl] trifluoromethanesulfonate

[7-(8-chloronaphthalen-1-yl)-5-methyl-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl] trifluoromethanesulfonate (PubChem CID 164735306) has the molecular formula C20H16ClF3N2O4S2 and a molecular weight of 504.94 g/mol. Its IUPAC name is [7-(8-chloronaphthalen-1-yl)-5-methyl-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[7-(8-chloronaphthalen-1-yl)-5-methyl-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl] trifluoromethanesulfonate
PubChem CID164735306
Molecular FormulaC20H16ClF3N2O4S2
Molecular Weight504.94 g/mol
Exact Mass504.02
IUPAC Name[7-(8-chloronaphthalen-1-yl)-5-methyl-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl] trifluoromethanesulfonate
SMILESCSc1nc2c(c(OS(=O)(=O)C(F)(F)F)n1)C(C)OC(c1cccc3cccc(Cl)c13)C2
InChIInChI=1S/C20H16ClF3N2O4S2/c1-10-16-14(25-19(31-2)26-18(16)30-32(27,28)20(22,23)24)9-15(29-10)12-7-3-5-11-6-4-8-13(21)17(11)12/h3-8,10,15H,9H2,1-2H3
InChIKeyJUPSETXQXJIWOQ-UHFFFAOYSA-N
XLogP5.61
TPSA78.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.94
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [7-(8-chloronaphthalen-1-yl)-5-methyl-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl] trifluoromethanesulfonate?
The IUPAC name of [7-(8-chloronaphthalen-1-yl)-5-methyl-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl] trifluoromethanesulfonate (CID 164735306) is [7-(8-chloronaphthalen-1-yl)-5-methyl-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl] trifluoromethanesulfonate.
What is the SMILES notation for [7-(8-chloronaphthalen-1-yl)-5-methyl-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl] trifluoromethanesulfonate?
The canonical SMILES for [7-(8-chloronaphthalen-1-yl)-5-methyl-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl] trifluoromethanesulfonate is CSc1nc2c(c(OS(=O)(=O)C(F)(F)F)n1)C(C)OC(c1cccc3cccc(Cl)c13)C2.
What is the InChIKey of [7-(8-chloronaphthalen-1-yl)-5-methyl-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl] trifluoromethanesulfonate?
The InChIKey is JUPSETXQXJIWOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClF3N2O4S2/c1-10-16-14(25-19(31-2)26-18(16)30-32(27,28)20(22,23)24)9-15(29-10)12-7-3-5-11-6-4-8-13(21)17(11)12/h3-8,10,15H,9H2,1-2H3.
What are the key properties of [7-(8-chloronaphthalen-1-yl)-5-methyl-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl] trifluoromethanesulfonate?
[7-(8-chloronaphthalen-1-yl)-5-methyl-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl] trifluoromethanesulfonate has a molecular weight of 504.94 g/mol, XLogP of 5.61, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(8-chloronaphthalen-1-yl)-5-methyl-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl] trifluoromethanesulfonate is sourced from PubChem (CID 164735306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).