2-methylsulfanyl-4-(trifluoromethylsulfonyloxy)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxylic acid

C11H12F3N3O5S2 — CID 150332733

IUPAC2-methylsulfanyl-4-(trifluoromethylsulfonyloxy)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxylic acid
SMILESCSc1nc2c(c(OS(=O)(=O)C(F)(F)F)n1)CCN(C(=O)O)CC2
InChIInChI=1S/C11H12F3N3O5S2/c1-23-9-15-7-3-5-17(10(18)19)4-2-6(7)8(16-9)22-24(20,21)11(12,13)14/h2-5H2,1H3,(H,18,19)
InChIKeyGQAGUHKGXQQIGW-UHFFFAOYSA-N
MW387.36 g/mol
LogP1.51
Rot. Bonds3

About 2-methylsulfanyl-4-(trifluoromethylsulfonyloxy)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxylic acid

2-methylsulfanyl-4-(trifluoromethylsulfonyloxy)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxylic acid (PubChem CID 150332733) has the molecular formula C11H12F3N3O5S2 and a molecular weight of 387.36 g/mol. Its IUPAC name is 2-methylsulfanyl-4-(trifluoromethylsulfonyloxy)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxylic acid.

Molecular Properties

Compound Name2-methylsulfanyl-4-(trifluoromethylsulfonyloxy)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxylic acid
PubChem CID150332733
Molecular FormulaC11H12F3N3O5S2
Molecular Weight387.36 g/mol
Exact Mass387.02
IUPAC Name2-methylsulfanyl-4-(trifluoromethylsulfonyloxy)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxylic acid
SMILESCSc1nc2c(c(OS(=O)(=O)C(F)(F)F)n1)CCN(C(=O)O)CC2
InChIInChI=1S/C11H12F3N3O5S2/c1-23-9-15-7-3-5-17(10(18)19)4-2-6(7)8(16-9)22-24(20,21)11(12,13)14/h2-5H2,1H3,(H,18,19)
InChIKeyGQAGUHKGXQQIGW-UHFFFAOYSA-N
XLogP1.51
TPSA109.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.36
LogP ≤ 51.51
H-Bond Donors ≤ 51
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-4-(trifluoromethylsulfonyloxy)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxylic acid?
The IUPAC name of 2-methylsulfanyl-4-(trifluoromethylsulfonyloxy)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxylic acid (CID 150332733) is 2-methylsulfanyl-4-(trifluoromethylsulfonyloxy)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxylic acid.
What is the SMILES notation for 2-methylsulfanyl-4-(trifluoromethylsulfonyloxy)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxylic acid?
The canonical SMILES for 2-methylsulfanyl-4-(trifluoromethylsulfonyloxy)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxylic acid is CSc1nc2c(c(OS(=O)(=O)C(F)(F)F)n1)CCN(C(=O)O)CC2.
What is the InChIKey of 2-methylsulfanyl-4-(trifluoromethylsulfonyloxy)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxylic acid?
The InChIKey is GQAGUHKGXQQIGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3N3O5S2/c1-23-9-15-7-3-5-17(10(18)19)4-2-6(7)8(16-9)22-24(20,21)11(12,13)14/h2-5H2,1H3,(H,18,19).
What are the key properties of 2-methylsulfanyl-4-(trifluoromethylsulfonyloxy)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxylic acid?
2-methylsulfanyl-4-(trifluoromethylsulfonyloxy)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxylic acid has a molecular weight of 387.36 g/mol, XLogP of 1.51, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-4-(trifluoromethylsulfonyloxy)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxylic acid is sourced from PubChem (CID 150332733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).