benzyl 2-methylsulfanyl-4-(trifluoromethylsulfonyloxy)-5,6,7,9-tetrahydropyrimido[4,5-c]azepine-8-carboxylate

C18H18F3N3O5S2 — CID 175896892

IUPACbenzyl 2-methylsulfanyl-4-(trifluoromethylsulfonyloxy)-5,6,7,9-tetrahydropyrimido[4,5-c]azepine-8-carboxylate
SMILESCSc1nc2c(c(OS(=O)(=O)C(F)(F)F)n1)CCCN(C(=O)OCc1ccccc1)C2
InChIInChI=1S/C18H18F3N3O5S2/c1-30-16-22-14-10-24(17(25)28-11-12-6-3-2-4-7-12)9-5-8-13(14)15(23-16)29-31(26,27)18(19,20)21/h2-4,6-7H,5,8-11H2,1H3
InChIKeyKHNKNQZVVOBNLX-UHFFFAOYSA-N
MW477.49 g/mol
LogP3.51
Rot. Bonds5

About benzyl 2-methylsulfanyl-4-(trifluoromethylsulfonyloxy)-5,6,7,9-tetrahydropyrimido[4,5-c]azepine-8-carboxylate

benzyl 2-methylsulfanyl-4-(trifluoromethylsulfonyloxy)-5,6,7,9-tetrahydropyrimido[4,5-c]azepine-8-carboxylate (PubChem CID 175896892) has the molecular formula C18H18F3N3O5S2 and a molecular weight of 477.49 g/mol. Its IUPAC name is benzyl 2-methylsulfanyl-4-(trifluoromethylsulfonyloxy)-5,6,7,9-tetrahydropyrimido[4,5-c]azepine-8-carboxylate.

Molecular Properties

Compound Namebenzyl 2-methylsulfanyl-4-(trifluoromethylsulfonyloxy)-5,6,7,9-tetrahydropyrimido[4,5-c]azepine-8-carboxylate
PubChem CID175896892
Molecular FormulaC18H18F3N3O5S2
Molecular Weight477.49 g/mol
Exact Mass477.06
IUPAC Namebenzyl 2-methylsulfanyl-4-(trifluoromethylsulfonyloxy)-5,6,7,9-tetrahydropyrimido[4,5-c]azepine-8-carboxylate
SMILESCSc1nc2c(c(OS(=O)(=O)C(F)(F)F)n1)CCCN(C(=O)OCc1ccccc1)C2
InChIInChI=1S/C18H18F3N3O5S2/c1-30-16-22-14-10-24(17(25)28-11-12-6-3-2-4-7-12)9-5-8-13(14)15(23-16)29-31(26,27)18(19,20)21/h2-4,6-7H,5,8-11H2,1H3
InChIKeyKHNKNQZVVOBNLX-UHFFFAOYSA-N
XLogP3.51
TPSA98.69 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.49
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 benzyl 2-methylsulfanyl-4-(trifluoromethylsulfonyloxy)-5,6,7,9-tetrahydropyrimido[4,5-c]azepine-8-carboxylate?
The IUPAC name of benzyl 2-methylsulfanyl-4-(trifluoromethylsulfonyloxy)-5,6,7,9-tetrahydropyrimido[4,5-c]azepine-8-carboxylate (CID 175896892) is benzyl 2-methylsulfanyl-4-(trifluoromethylsulfonyloxy)-5,6,7,9-tetrahydropyrimido[4,5-c]azepine-8-carboxylate.
What is the SMILES notation for benzyl 2-methylsulfanyl-4-(trifluoromethylsulfonyloxy)-5,6,7,9-tetrahydropyrimido[4,5-c]azepine-8-carboxylate?
The canonical SMILES for benzyl 2-methylsulfanyl-4-(trifluoromethylsulfonyloxy)-5,6,7,9-tetrahydropyrimido[4,5-c]azepine-8-carboxylate is CSc1nc2c(c(OS(=O)(=O)C(F)(F)F)n1)CCCN(C(=O)OCc1ccccc1)C2.
What is the InChIKey of benzyl 2-methylsulfanyl-4-(trifluoromethylsulfonyloxy)-5,6,7,9-tetrahydropyrimido[4,5-c]azepine-8-carboxylate?
The InChIKey is KHNKNQZVVOBNLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N3O5S2/c1-30-16-22-14-10-24(17(25)28-11-12-6-3-2-4-7-12)9-5-8-13(14)15(23-16)29-31(26,27)18(19,20)21/h2-4,6-7H,5,8-11H2,1H3.
What are the key properties of benzyl 2-methylsulfanyl-4-(trifluoromethylsulfonyloxy)-5,6,7,9-tetrahydropyrimido[4,5-c]azepine-8-carboxylate?
benzyl 2-methylsulfanyl-4-(trifluoromethylsulfonyloxy)-5,6,7,9-tetrahydropyrimido[4,5-c]azepine-8-carboxylate has a molecular weight of 477.49 g/mol, XLogP of 3.51, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-methylsulfanyl-4-(trifluoromethylsulfonyloxy)-5,6,7,9-tetrahydropyrimido[4,5-c]azepine-8-carboxylate is sourced from PubChem (CID 175896892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).