tert-butyl 7-methylsulfanyl-4-(trifluoromethylsulfonyloxy)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-ium-7-carboxylate

C15H21F3N3O5S2+ — CID 87632363

IUPACtert-butyl 7-methylsulfanyl-4-(trifluoromethylsulfonyloxy)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-ium-7-carboxylate
SMILESCS[N+]1(C(=O)OC(C)(C)C)CCc2ncnc(OS(=O)(=O)C(F)(F)F)c2CC1
InChIInChI=1S/C15H21F3N3O5S2/c1-14(2,3)25-13(22)21(27-4)7-5-10-11(6-8-21)19-9-20-12(10)26-28(23,24)15(16,17)18/h9H,5-8H2,1-4H3/q+1
InChIKeyZJELDUBGHOOJDA-UHFFFAOYSA-N
MW444.48 g/mol
LogP2.83
Rot. Bonds3

About tert-butyl 7-methylsulfanyl-4-(trifluoromethylsulfonyloxy)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-ium-7-carboxylate

tert-butyl 7-methylsulfanyl-4-(trifluoromethylsulfonyloxy)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-ium-7-carboxylate (PubChem CID 87632363) has the molecular formula C15H21F3N3O5S2+ and a molecular weight of 444.48 g/mol. Its IUPAC name is tert-butyl 7-methylsulfanyl-4-(trifluoromethylsulfonyloxy)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-ium-7-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-methylsulfanyl-4-(trifluoromethylsulfonyloxy)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-ium-7-carboxylate
PubChem CID87632363
Molecular FormulaC15H21F3N3O5S2+
Molecular Weight444.48 g/mol
Exact Mass444.09
IUPAC Nametert-butyl 7-methylsulfanyl-4-(trifluoromethylsulfonyloxy)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-ium-7-carboxylate
SMILESCS[N+]1(C(=O)OC(C)(C)C)CCc2ncnc(OS(=O)(=O)C(F)(F)F)c2CC1
InChIInChI=1S/C15H21F3N3O5S2/c1-14(2,3)25-13(22)21(27-4)7-5-10-11(6-8-21)19-9-20-12(10)26-28(23,24)15(16,17)18/h9H,5-8H2,1-4H3/q+1
InChIKeyZJELDUBGHOOJDA-UHFFFAOYSA-N
XLogP2.83
TPSA95.45 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.48
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-methylsulfanyl-4-(trifluoromethylsulfonyloxy)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-ium-7-carboxylate?
The IUPAC name of tert-butyl 7-methylsulfanyl-4-(trifluoromethylsulfonyloxy)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-ium-7-carboxylate (CID 87632363) is tert-butyl 7-methylsulfanyl-4-(trifluoromethylsulfonyloxy)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-ium-7-carboxylate.
What is the SMILES notation for tert-butyl 7-methylsulfanyl-4-(trifluoromethylsulfonyloxy)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-ium-7-carboxylate?
The canonical SMILES for tert-butyl 7-methylsulfanyl-4-(trifluoromethylsulfonyloxy)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-ium-7-carboxylate is CS[N+]1(C(=O)OC(C)(C)C)CCc2ncnc(OS(=O)(=O)C(F)(F)F)c2CC1.
What is the InChIKey of tert-butyl 7-methylsulfanyl-4-(trifluoromethylsulfonyloxy)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-ium-7-carboxylate?
The InChIKey is ZJELDUBGHOOJDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F3N3O5S2/c1-14(2,3)25-13(22)21(27-4)7-5-10-11(6-8-21)19-9-20-12(10)26-28(23,24)15(16,17)18/h9H,5-8H2,1-4H3/q+1.
What are the key properties of tert-butyl 7-methylsulfanyl-4-(trifluoromethylsulfonyloxy)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-ium-7-carboxylate?
tert-butyl 7-methylsulfanyl-4-(trifluoromethylsulfonyloxy)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-ium-7-carboxylate has a molecular weight of 444.48 g/mol, XLogP of 2.83, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-methylsulfanyl-4-(trifluoromethylsulfonyloxy)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-ium-7-carboxylate is sourced from PubChem (CID 87632363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).