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

C19H15F3N2O4S2 — CID 165377626

IUPAC(2-methylsulfanyl-7-naphthalen-1-yl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl) trifluoromethanesulfonate
SMILESCSc1nc2c(c(OS(=O)(=O)C(F)(F)F)n1)COC(c1cccc3ccccc13)C2
InChIInChI=1S/C19H15F3N2O4S2/c1-29-18-23-15-9-16(13-8-4-6-11-5-2-3-7-12(11)13)27-10-14(15)17(24-18)28-30(25,26)19(20,21)22/h2-8,16H,9-10H2,1H3
InChIKeyUNNUINOSDGTJHR-UHFFFAOYSA-N
MW456.47 g/mol
LogP4.39
Rot. Bonds4

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

(2-methylsulfanyl-7-naphthalen-1-yl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl) trifluoromethanesulfonate (PubChem CID 165377626) has the molecular formula C19H15F3N2O4S2 and a molecular weight of 456.47 g/mol. Its IUPAC name is (2-methylsulfanyl-7-naphthalen-1-yl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(2-methylsulfanyl-7-naphthalen-1-yl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl) trifluoromethanesulfonate
PubChem CID165377626
Molecular FormulaC19H15F3N2O4S2
Molecular Weight456.47 g/mol
Exact Mass456.04
IUPAC Name(2-methylsulfanyl-7-naphthalen-1-yl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl) trifluoromethanesulfonate
SMILESCSc1nc2c(c(OS(=O)(=O)C(F)(F)F)n1)COC(c1cccc3ccccc13)C2
InChIInChI=1S/C19H15F3N2O4S2/c1-29-18-23-15-9-16(13-8-4-6-11-5-2-3-7-12(11)13)27-10-14(15)17(24-18)28-30(25,26)19(20,21)22/h2-8,16H,9-10H2,1H3
InChIKeyUNNUINOSDGTJHR-UHFFFAOYSA-N
XLogP4.39
TPSA78.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.47
LogP ≤ 54.39
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 (2-methylsulfanyl-7-naphthalen-1-yl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl) trifluoromethanesulfonate?
The IUPAC name of (2-methylsulfanyl-7-naphthalen-1-yl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl) trifluoromethanesulfonate (CID 165377626) is (2-methylsulfanyl-7-naphthalen-1-yl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl) trifluoromethanesulfonate.
What is the SMILES notation for (2-methylsulfanyl-7-naphthalen-1-yl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl) trifluoromethanesulfonate?
The canonical SMILES for (2-methylsulfanyl-7-naphthalen-1-yl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl) trifluoromethanesulfonate is CSc1nc2c(c(OS(=O)(=O)C(F)(F)F)n1)COC(c1cccc3ccccc13)C2.
What is the InChIKey of (2-methylsulfanyl-7-naphthalen-1-yl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl) trifluoromethanesulfonate?
The InChIKey is UNNUINOSDGTJHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F3N2O4S2/c1-29-18-23-15-9-16(13-8-4-6-11-5-2-3-7-12(11)13)27-10-14(15)17(24-18)28-30(25,26)19(20,21)22/h2-8,16H,9-10H2,1H3.
What are the key properties of (2-methylsulfanyl-7-naphthalen-1-yl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl) trifluoromethanesulfonate?
(2-methylsulfanyl-7-naphthalen-1-yl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl) trifluoromethanesulfonate has a molecular weight of 456.47 g/mol, XLogP of 4.39, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylsulfanyl-7-naphthalen-1-yl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl) trifluoromethanesulfonate is sourced from PubChem (CID 165377626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).