3-ethylsulfonyl-6-methyl-7-(trifluoromethyl)-5,6-dihydro-1,8-naphthyridine-2-carboxylic acid

C13H13F3N2O4S — CID 130330886

IUPAC3-ethylsulfonyl-6-methyl-7-(trifluoromethyl)-5,6-dihydro-1,8-naphthyridine-2-carboxylic acid
SMILESCCS(=O)(=O)c1cc2c(nc1C(=O)O)N=C(C(F)(F)F)C(C)C2
InChIInChI=1S/C13H13F3N2O4S/c1-3-23(21,22)8-5-7-4-6(2)10(13(14,15)16)18-11(7)17-9(8)12(19)20/h5-6H,3-4H2,1-2H3,(H,19,20)
InChIKeyQIXQHQDNUUHNED-UHFFFAOYSA-N
MW350.32 g/mol
LogP2.40
Rot. Bonds3

About 3-ethylsulfonyl-6-methyl-7-(trifluoromethyl)-5,6-dihydro-1,8-naphthyridine-2-carboxylic acid

3-ethylsulfonyl-6-methyl-7-(trifluoromethyl)-5,6-dihydro-1,8-naphthyridine-2-carboxylic acid (PubChem CID 130330886) has the molecular formula C13H13F3N2O4S and a molecular weight of 350.32 g/mol. Its IUPAC name is 3-ethylsulfonyl-6-methyl-7-(trifluoromethyl)-5,6-dihydro-1,8-naphthyridine-2-carboxylic acid.

Molecular Properties

Compound Name3-ethylsulfonyl-6-methyl-7-(trifluoromethyl)-5,6-dihydro-1,8-naphthyridine-2-carboxylic acid
PubChem CID130330886
Molecular FormulaC13H13F3N2O4S
Molecular Weight350.32 g/mol
Exact Mass350.05
IUPAC Name3-ethylsulfonyl-6-methyl-7-(trifluoromethyl)-5,6-dihydro-1,8-naphthyridine-2-carboxylic acid
SMILESCCS(=O)(=O)c1cc2c(nc1C(=O)O)N=C(C(F)(F)F)C(C)C2
InChIInChI=1S/C13H13F3N2O4S/c1-3-23(21,22)8-5-7-4-6(2)10(13(14,15)16)18-11(7)17-9(8)12(19)20/h5-6H,3-4H2,1-2H3,(H,19,20)
InChIKeyQIXQHQDNUUHNED-UHFFFAOYSA-N
XLogP2.40
TPSA96.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.32
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-ethylsulfonyl-6-methyl-7-(trifluoromethyl)-5,6-dihydro-1,8-naphthyridine-2-carboxylic acid?
The IUPAC name of 3-ethylsulfonyl-6-methyl-7-(trifluoromethyl)-5,6-dihydro-1,8-naphthyridine-2-carboxylic acid (CID 130330886) is 3-ethylsulfonyl-6-methyl-7-(trifluoromethyl)-5,6-dihydro-1,8-naphthyridine-2-carboxylic acid.
What is the SMILES notation for 3-ethylsulfonyl-6-methyl-7-(trifluoromethyl)-5,6-dihydro-1,8-naphthyridine-2-carboxylic acid?
The canonical SMILES for 3-ethylsulfonyl-6-methyl-7-(trifluoromethyl)-5,6-dihydro-1,8-naphthyridine-2-carboxylic acid is CCS(=O)(=O)c1cc2c(nc1C(=O)O)N=C(C(F)(F)F)C(C)C2.
What is the InChIKey of 3-ethylsulfonyl-6-methyl-7-(trifluoromethyl)-5,6-dihydro-1,8-naphthyridine-2-carboxylic acid?
The InChIKey is QIXQHQDNUUHNED-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N2O4S/c1-3-23(21,22)8-5-7-4-6(2)10(13(14,15)16)18-11(7)17-9(8)12(19)20/h5-6H,3-4H2,1-2H3,(H,19,20).
What are the key properties of 3-ethylsulfonyl-6-methyl-7-(trifluoromethyl)-5,6-dihydro-1,8-naphthyridine-2-carboxylic acid?
3-ethylsulfonyl-6-methyl-7-(trifluoromethyl)-5,6-dihydro-1,8-naphthyridine-2-carboxylic acid has a molecular weight of 350.32 g/mol, XLogP of 2.40, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylsulfonyl-6-methyl-7-(trifluoromethyl)-5,6-dihydro-1,8-naphthyridine-2-carboxylic acid is sourced from PubChem (CID 130330886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).