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

C17H16F3N3O5S2 — CID 139451238

IUPACbenzyl 2-methylsulfanyl-4-(trifluoromethylsulfonyloxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
SMILESCSc1nc2c(c(OS(=O)(=O)C(F)(F)F)n1)CCN(C(=O)OCc1ccccc1)C2
InChIInChI=1S/C17H16F3N3O5S2/c1-29-15-21-13-9-23(16(24)27-10-11-5-3-2-4-6-11)8-7-12(13)14(22-15)28-30(25,26)17(18,19)20/h2-6H,7-10H2,1H3
InChIKeyYXSLADQHADFWCA-UHFFFAOYSA-N
MW463.46 g/mol
LogP3.12
Rot. Bonds5

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

benzyl 2-methylsulfanyl-4-(trifluoromethylsulfonyloxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate (PubChem CID 139451238) has the molecular formula C17H16F3N3O5S2 and a molecular weight of 463.46 g/mol. Its IUPAC name is benzyl 2-methylsulfanyl-4-(trifluoromethylsulfonyloxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate.

Molecular Properties

Compound Namebenzyl 2-methylsulfanyl-4-(trifluoromethylsulfonyloxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
PubChem CID139451238
Molecular FormulaC17H16F3N3O5S2
Molecular Weight463.46 g/mol
Exact Mass463.05
IUPAC Namebenzyl 2-methylsulfanyl-4-(trifluoromethylsulfonyloxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
SMILESCSc1nc2c(c(OS(=O)(=O)C(F)(F)F)n1)CCN(C(=O)OCc1ccccc1)C2
InChIInChI=1S/C17H16F3N3O5S2/c1-29-15-21-13-9-23(16(24)27-10-11-5-3-2-4-6-11)8-7-12(13)14(22-15)28-30(25,26)17(18,19)20/h2-6H,7-10H2,1H3
InChIKeyYXSLADQHADFWCA-UHFFFAOYSA-N
XLogP3.12
TPSA98.69 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.46
LogP ≤ 53.12
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)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
The IUPAC name of benzyl 2-methylsulfanyl-4-(trifluoromethylsulfonyloxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate (CID 139451238) is benzyl 2-methylsulfanyl-4-(trifluoromethylsulfonyloxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate.
What is the SMILES notation for benzyl 2-methylsulfanyl-4-(trifluoromethylsulfonyloxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
The canonical SMILES for benzyl 2-methylsulfanyl-4-(trifluoromethylsulfonyloxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate is CSc1nc2c(c(OS(=O)(=O)C(F)(F)F)n1)CCN(C(=O)OCc1ccccc1)C2.
What is the InChIKey of benzyl 2-methylsulfanyl-4-(trifluoromethylsulfonyloxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
The InChIKey is YXSLADQHADFWCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3N3O5S2/c1-29-15-21-13-9-23(16(24)27-10-11-5-3-2-4-6-11)8-7-12(13)14(22-15)28-30(25,26)17(18,19)20/h2-6H,7-10H2,1H3.
What are the key properties of benzyl 2-methylsulfanyl-4-(trifluoromethylsulfonyloxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
benzyl 2-methylsulfanyl-4-(trifluoromethylsulfonyloxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate has a molecular weight of 463.46 g/mol, XLogP of 3.12, 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)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate is sourced from PubChem (CID 139451238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).