7-ethyl-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-carboxylic acid

C29H25F3N2O5S — CID 166171393

About 7-ethyl-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-carboxylic acid

7-ethyl-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-carboxylic acid (PubChem CID 166171393) has the molecular formula C29H25F3N2O5S and a molecular weight of 570.59 g/mol. Its IUPAC name is 7-ethyl-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-carboxylic acid.

Molecular Properties

• Compound Name: 7-ethyl-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-carboxylic acid
• PubChem CID: 166171393
• Molecular Formula: C29H25F3N2O5S
• Molecular Weight: 570.59 g/mol
• Exact Mass: 570.14
• IUPAC Name: 7-ethyl-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-carboxylic acid
• SMILES: CCc1c(Cc2cccc3ccccc23)c(-c2cccc(C(F)(F)F)c2)c2n(c1=O)C(C(=O)O)CN(C)S2(=O)=O
• InChI: InChI=1S/C29H25F3N2O5S/c1-3-21-23(15-18-10-6-9-17-8-4-5-13-22(17)18)25(19-11-7-12-20(14-19)29(30,31)32)27-34(26(21)35)24(28(36)37)16-33(2)40(27,38)39/h4-14,24H,3,15-16H2,1-2H3,(H,36,37)
• InChIKey: ILGLDUOEJYOQRW-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 96.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.59
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 7-ethyl-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-carboxylic acid?

The IUPAC name of 7-ethyl-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-carboxylic acid (CID 166171393) is 7-ethyl-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-carboxylic acid.

What is the SMILES notation for 7-ethyl-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-carboxylic acid?

The canonical SMILES for 7-ethyl-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-carboxylic acid is CCc1c(Cc2cccc3ccccc23)c(-c2cccc(C(F)(F)F)c2)c2n(c1=O)C(C(=O)O)CN(C)S2(=O)=O.

What is the InChIKey of 7-ethyl-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-carboxylic acid?

The InChIKey is ILGLDUOEJYOQRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25F3N2O5S/c1-3-21-23(15-18-10-6-9-17-8-4-5-13-22(17)18)25(19-11-7-12-20(14-19)29(30,31)32)27-34(26(21)35)24(28(36)37)16-33(2)40(27,38)39/h4-14,24H,3,15-16H2,1-2H3,(H,36,37).

What are the key properties of 7-ethyl-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-carboxylic acid?

7-ethyl-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-carboxylic acid has a molecular weight of 570.59 g/mol, XLogP of 5.10, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 7-ethyl-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-carboxylic acid is sourced from PubChem (CID 166171393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).