tert-butyl 2-ethylsulfanyl-4-(trifluoromethylsulfonyloxy)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate

C15H20F3N3O5S2 — CID 142062399

IUPACtert-butyl 2-ethylsulfanyl-4-(trifluoromethylsulfonyloxy)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
SMILESCCSc1nc2c(c(OS(=O)(=O)C(F)(F)F)n1)CN(C(=O)OC(C)(C)C)CC2
InChIInChI=1S/C15H20F3N3O5S2/c1-5-27-12-19-10-6-7-21(13(22)25-14(2,3)4)8-9(10)11(20-12)26-28(23,24)15(16,17)18/h5-8H2,1-4H3
InChIKeyYKSOQKQPYTXMLS-UHFFFAOYSA-N
MW443.47 g/mol
LogP3.11
Rot. Bonds4

About tert-butyl 2-ethylsulfanyl-4-(trifluoromethylsulfonyloxy)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate

tert-butyl 2-ethylsulfanyl-4-(trifluoromethylsulfonyloxy)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate (PubChem CID 142062399) has the molecular formula C15H20F3N3O5S2 and a molecular weight of 443.47 g/mol. Its IUPAC name is tert-butyl 2-ethylsulfanyl-4-(trifluoromethylsulfonyloxy)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-ethylsulfanyl-4-(trifluoromethylsulfonyloxy)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
PubChem CID142062399
Molecular FormulaC15H20F3N3O5S2
Molecular Weight443.47 g/mol
Exact Mass443.08
IUPAC Nametert-butyl 2-ethylsulfanyl-4-(trifluoromethylsulfonyloxy)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
SMILESCCSc1nc2c(c(OS(=O)(=O)C(F)(F)F)n1)CN(C(=O)OC(C)(C)C)CC2
InChIInChI=1S/C15H20F3N3O5S2/c1-5-27-12-19-10-6-7-21(13(22)25-14(2,3)4)8-9(10)11(20-12)26-28(23,24)15(16,17)18/h5-8H2,1-4H3
InChIKeyYKSOQKQPYTXMLS-UHFFFAOYSA-N
XLogP3.11
TPSA98.69 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.47
LogP ≤ 53.11
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 tert-butyl 2-ethylsulfanyl-4-(trifluoromethylsulfonyloxy)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate?
The IUPAC name of tert-butyl 2-ethylsulfanyl-4-(trifluoromethylsulfonyloxy)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate (CID 142062399) is tert-butyl 2-ethylsulfanyl-4-(trifluoromethylsulfonyloxy)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for tert-butyl 2-ethylsulfanyl-4-(trifluoromethylsulfonyloxy)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for tert-butyl 2-ethylsulfanyl-4-(trifluoromethylsulfonyloxy)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate is CCSc1nc2c(c(OS(=O)(=O)C(F)(F)F)n1)CN(C(=O)OC(C)(C)C)CC2.
What is the InChIKey of tert-butyl 2-ethylsulfanyl-4-(trifluoromethylsulfonyloxy)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate?
The InChIKey is YKSOQKQPYTXMLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F3N3O5S2/c1-5-27-12-19-10-6-7-21(13(22)25-14(2,3)4)8-9(10)11(20-12)26-28(23,24)15(16,17)18/h5-8H2,1-4H3.
What are the key properties of tert-butyl 2-ethylsulfanyl-4-(trifluoromethylsulfonyloxy)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate?
tert-butyl 2-ethylsulfanyl-4-(trifluoromethylsulfonyloxy)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate has a molecular weight of 443.47 g/mol, XLogP of 3.11, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-ethylsulfanyl-4-(trifluoromethylsulfonyloxy)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 142062399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).