methyl 2-methyl-8-(naphthalen-1-ylmethyl)-1,1,6-trioxo-9-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrido[1,2-e][1,2,5]thiadiazine-4-carboxylate

C28H23F3N2O5S — CID 102167226

IUPACmethyl 2-methyl-8-(naphthalen-1-ylmethyl)-1,1,6-trioxo-9-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrido[1,2-e][1,2,5]thiadiazine-4-carboxylate
SMILESCOC(=O)C1CN(C)S(=O)(=O)c2c(-c3cccc(C(F)(F)F)c3)c(Cc3cccc4ccccc34)cc(=O)n21
InChIInChI=1S/C28H23F3N2O5S/c1-32-16-23(27(35)38-2)33-24(34)15-20(13-18-9-5-8-17-7-3-4-12-22(17)18)25(26(33)39(32,36)37)19-10-6-11-21(14-19)28(29,30)31/h3-12,14-15,23H,13,16H2,1-2H3
InChIKeyTZUYYCAEKZBPFS-UHFFFAOYSA-N
MW556.56 g/mol
LogP4.63
Rot. Bonds4

About methyl 2-methyl-8-(naphthalen-1-ylmethyl)-1,1,6-trioxo-9-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrido[1,2-e][1,2,5]thiadiazine-4-carboxylate

methyl 2-methyl-8-(naphthalen-1-ylmethyl)-1,1,6-trioxo-9-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrido[1,2-e][1,2,5]thiadiazine-4-carboxylate (PubChem CID 102167226) has the molecular formula C28H23F3N2O5S and a molecular weight of 556.56 g/mol. Its IUPAC name is methyl 2-methyl-8-(naphthalen-1-ylmethyl)-1,1,6-trioxo-9-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrido[1,2-e][1,2,5]thiadiazine-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-methyl-8-(naphthalen-1-ylmethyl)-1,1,6-trioxo-9-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrido[1,2-e][1,2,5]thiadiazine-4-carboxylate
PubChem CID102167226
Molecular FormulaC28H23F3N2O5S
Molecular Weight556.56 g/mol
Exact Mass556.13
IUPAC Namemethyl 2-methyl-8-(naphthalen-1-ylmethyl)-1,1,6-trioxo-9-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrido[1,2-e][1,2,5]thiadiazine-4-carboxylate
SMILESCOC(=O)C1CN(C)S(=O)(=O)c2c(-c3cccc(C(F)(F)F)c3)c(Cc3cccc4ccccc34)cc(=O)n21
InChIInChI=1S/C28H23F3N2O5S/c1-32-16-23(27(35)38-2)33-24(34)15-20(13-18-9-5-8-17-7-3-4-12-22(17)18)25(26(33)39(32,36)37)19-10-6-11-21(14-19)28(29,30)31/h3-12,14-15,23H,13,16H2,1-2H3
InChIKeyTZUYYCAEKZBPFS-UHFFFAOYSA-N
XLogP4.63
TPSA85.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.56
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 2-methyl-8-(naphthalen-1-ylmethyl)-1,1,6-trioxo-9-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrido[1,2-e][1,2,5]thiadiazine-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-8-(naphthalen-1-ylmethyl)-1,1,6-trioxo-9-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrido[1,2-e][1,2,5]thiadiazine-4-carboxylate?
The IUPAC name of methyl 2-methyl-8-(naphthalen-1-ylmethyl)-1,1,6-trioxo-9-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrido[1,2-e][1,2,5]thiadiazine-4-carboxylate (CID 102167226) is methyl 2-methyl-8-(naphthalen-1-ylmethyl)-1,1,6-trioxo-9-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrido[1,2-e][1,2,5]thiadiazine-4-carboxylate.
What is the SMILES notation for methyl 2-methyl-8-(naphthalen-1-ylmethyl)-1,1,6-trioxo-9-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrido[1,2-e][1,2,5]thiadiazine-4-carboxylate?
The canonical SMILES for methyl 2-methyl-8-(naphthalen-1-ylmethyl)-1,1,6-trioxo-9-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrido[1,2-e][1,2,5]thiadiazine-4-carboxylate is COC(=O)C1CN(C)S(=O)(=O)c2c(-c3cccc(C(F)(F)F)c3)c(Cc3cccc4ccccc34)cc(=O)n21.
What is the InChIKey of methyl 2-methyl-8-(naphthalen-1-ylmethyl)-1,1,6-trioxo-9-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrido[1,2-e][1,2,5]thiadiazine-4-carboxylate?
The InChIKey is TZUYYCAEKZBPFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23F3N2O5S/c1-32-16-23(27(35)38-2)33-24(34)15-20(13-18-9-5-8-17-7-3-4-12-22(17)18)25(26(33)39(32,36)37)19-10-6-11-21(14-19)28(29,30)31/h3-12,14-15,23H,13,16H2,1-2H3.
What are the key properties of methyl 2-methyl-8-(naphthalen-1-ylmethyl)-1,1,6-trioxo-9-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrido[1,2-e][1,2,5]thiadiazine-4-carboxylate?
methyl 2-methyl-8-(naphthalen-1-ylmethyl)-1,1,6-trioxo-9-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrido[1,2-e][1,2,5]thiadiazine-4-carboxylate has a molecular weight of 556.56 g/mol, XLogP of 4.63, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-8-(naphthalen-1-ylmethyl)-1,1,6-trioxo-9-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrido[1,2-e][1,2,5]thiadiazine-4-carboxylate is sourced from PubChem (CID 102167226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).