2-methylsulfanyl-4-(trifluoromethylsulfonyloxy)spiro[5,8-dihydropyrido[3,4-d]pyrimidine-6,1'-cyclopropane]-7-carboxylic acid

C12H12F3N3O5S2 — CID 175102092

IUPAC2-methylsulfanyl-4-(trifluoromethylsulfonyloxy)spiro[5,8-dihydropyrido[3,4-d]pyrimidine-6,1'-cyclopropane]-7-carboxylic acid
SMILESCSc1nc2c(c(OS(=O)(=O)C(F)(F)F)n1)CC1(CC1)N(C(=O)O)C2
InChIInChI=1S/C12H12F3N3O5S2/c1-24-9-16-7-5-18(10(19)20)11(2-3-11)4-6(7)8(17-9)23-25(21,22)12(13,14)15/h2-5H2,1H3,(H,19,20)
InChIKeyRHEZKNVXJVZQJM-UHFFFAOYSA-N
MW399.37 g/mol
LogP2.00
Rot. Bonds3

About 2-methylsulfanyl-4-(trifluoromethylsulfonyloxy)spiro[5,8-dihydropyrido[3,4-d]pyrimidine-6,1'-cyclopropane]-7-carboxylic acid

2-methylsulfanyl-4-(trifluoromethylsulfonyloxy)spiro[5,8-dihydropyrido[3,4-d]pyrimidine-6,1'-cyclopropane]-7-carboxylic acid (PubChem CID 175102092) has the molecular formula C12H12F3N3O5S2 and a molecular weight of 399.37 g/mol. Its IUPAC name is 2-methylsulfanyl-4-(trifluoromethylsulfonyloxy)spiro[5,8-dihydropyrido[3,4-d]pyrimidine-6,1'-cyclopropane]-7-carboxylic acid.

Molecular Properties

Compound Name2-methylsulfanyl-4-(trifluoromethylsulfonyloxy)spiro[5,8-dihydropyrido[3,4-d]pyrimidine-6,1'-cyclopropane]-7-carboxylic acid
PubChem CID175102092
Molecular FormulaC12H12F3N3O5S2
Molecular Weight399.37 g/mol
Exact Mass399.02
IUPAC Name2-methylsulfanyl-4-(trifluoromethylsulfonyloxy)spiro[5,8-dihydropyrido[3,4-d]pyrimidine-6,1'-cyclopropane]-7-carboxylic acid
SMILESCSc1nc2c(c(OS(=O)(=O)C(F)(F)F)n1)CC1(CC1)N(C(=O)O)C2
InChIInChI=1S/C12H12F3N3O5S2/c1-24-9-16-7-5-18(10(19)20)11(2-3-11)4-6(7)8(17-9)23-25(21,22)12(13,14)15/h2-5H2,1H3,(H,19,20)
InChIKeyRHEZKNVXJVZQJM-UHFFFAOYSA-N
XLogP2.00
TPSA109.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.37
LogP ≤ 52.00
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)spiro[5,8-dihydropyrido[3,4-d]pyrimidine-6,1'-cyclopropane]-7-carboxylic acid?
The IUPAC name of 2-methylsulfanyl-4-(trifluoromethylsulfonyloxy)spiro[5,8-dihydropyrido[3,4-d]pyrimidine-6,1'-cyclopropane]-7-carboxylic acid (CID 175102092) is 2-methylsulfanyl-4-(trifluoromethylsulfonyloxy)spiro[5,8-dihydropyrido[3,4-d]pyrimidine-6,1'-cyclopropane]-7-carboxylic acid.
What is the SMILES notation for 2-methylsulfanyl-4-(trifluoromethylsulfonyloxy)spiro[5,8-dihydropyrido[3,4-d]pyrimidine-6,1'-cyclopropane]-7-carboxylic acid?
The canonical SMILES for 2-methylsulfanyl-4-(trifluoromethylsulfonyloxy)spiro[5,8-dihydropyrido[3,4-d]pyrimidine-6,1'-cyclopropane]-7-carboxylic acid is CSc1nc2c(c(OS(=O)(=O)C(F)(F)F)n1)CC1(CC1)N(C(=O)O)C2.
What is the InChIKey of 2-methylsulfanyl-4-(trifluoromethylsulfonyloxy)spiro[5,8-dihydropyrido[3,4-d]pyrimidine-6,1'-cyclopropane]-7-carboxylic acid?
The InChIKey is RHEZKNVXJVZQJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3N3O5S2/c1-24-9-16-7-5-18(10(19)20)11(2-3-11)4-6(7)8(17-9)23-25(21,22)12(13,14)15/h2-5H2,1H3,(H,19,20).
What are the key properties of 2-methylsulfanyl-4-(trifluoromethylsulfonyloxy)spiro[5,8-dihydropyrido[3,4-d]pyrimidine-6,1'-cyclopropane]-7-carboxylic acid?
2-methylsulfanyl-4-(trifluoromethylsulfonyloxy)spiro[5,8-dihydropyrido[3,4-d]pyrimidine-6,1'-cyclopropane]-7-carboxylic acid has a molecular weight of 399.37 g/mol, XLogP of 2.00, 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)spiro[5,8-dihydropyrido[3,4-d]pyrimidine-6,1'-cyclopropane]-7-carboxylic acid is sourced from PubChem (CID 175102092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).