ethyl 1-cyclopropyl-6-fluoro-7-(4-methylphenyl)sulfanyl-4-oxo-1,8-naphthyridine-3-carboxylate

C21H19FN2O3S — CID 13456045

IUPACethyl 1-cyclopropyl-6-fluoro-7-(4-methylphenyl)sulfanyl-4-oxo-1,8-naphthyridine-3-carboxylate
SMILESCCOC(=O)c1cn(C2CC2)c2nc(Sc3ccc(C)cc3)c(F)cc2c1=O
InChIInChI=1S/C21H19FN2O3S/c1-3-27-21(26)16-11-24(13-6-7-13)19-15(18(16)25)10-17(22)20(23-19)28-14-8-4-12(2)5-9-14/h4-5,8-11,13H,3,6-7H2,1-2H3
InChIKeyJKQITPJEJRELEX-UHFFFAOYSA-N
MW398.46 g/mol
LogP4.51
Rot. Bonds5

About ethyl 1-cyclopropyl-6-fluoro-7-(4-methylphenyl)sulfanyl-4-oxo-1,8-naphthyridine-3-carboxylate

ethyl 1-cyclopropyl-6-fluoro-7-(4-methylphenyl)sulfanyl-4-oxo-1,8-naphthyridine-3-carboxylate (PubChem CID 13456045) has the molecular formula C21H19FN2O3S and a molecular weight of 398.46 g/mol. Its IUPAC name is ethyl 1-cyclopropyl-6-fluoro-7-(4-methylphenyl)sulfanyl-4-oxo-1,8-naphthyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-cyclopropyl-6-fluoro-7-(4-methylphenyl)sulfanyl-4-oxo-1,8-naphthyridine-3-carboxylate
PubChem CID13456045
Molecular FormulaC21H19FN2O3S
Molecular Weight398.46 g/mol
Exact Mass398.11
IUPAC Nameethyl 1-cyclopropyl-6-fluoro-7-(4-methylphenyl)sulfanyl-4-oxo-1,8-naphthyridine-3-carboxylate
SMILESCCOC(=O)c1cn(C2CC2)c2nc(Sc3ccc(C)cc3)c(F)cc2c1=O
InChIInChI=1S/C21H19FN2O3S/c1-3-27-21(26)16-11-24(13-6-7-13)19-15(18(16)25)10-17(22)20(23-19)28-14-8-4-12(2)5-9-14/h4-5,8-11,13H,3,6-7H2,1-2H3
InChIKeyJKQITPJEJRELEX-UHFFFAOYSA-N
XLogP4.51
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 1-cyclopropyl-6-fluoro-7-(4-methylphenyl)sulfanyl-4-oxo-1,8-naphthyridine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 1-cyclopropyl-6-fluoro-7-(4-methylphenyl)sulfanyl-4-oxo-1,8-naphthyridine-3-carboxylate?
The IUPAC name of ethyl 1-cyclopropyl-6-fluoro-7-(4-methylphenyl)sulfanyl-4-oxo-1,8-naphthyridine-3-carboxylate (CID 13456045) is ethyl 1-cyclopropyl-6-fluoro-7-(4-methylphenyl)sulfanyl-4-oxo-1,8-naphthyridine-3-carboxylate.
What is the SMILES notation for ethyl 1-cyclopropyl-6-fluoro-7-(4-methylphenyl)sulfanyl-4-oxo-1,8-naphthyridine-3-carboxylate?
The canonical SMILES for ethyl 1-cyclopropyl-6-fluoro-7-(4-methylphenyl)sulfanyl-4-oxo-1,8-naphthyridine-3-carboxylate is CCOC(=O)c1cn(C2CC2)c2nc(Sc3ccc(C)cc3)c(F)cc2c1=O.
What is the InChIKey of ethyl 1-cyclopropyl-6-fluoro-7-(4-methylphenyl)sulfanyl-4-oxo-1,8-naphthyridine-3-carboxylate?
The InChIKey is JKQITPJEJRELEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN2O3S/c1-3-27-21(26)16-11-24(13-6-7-13)19-15(18(16)25)10-17(22)20(23-19)28-14-8-4-12(2)5-9-14/h4-5,8-11,13H,3,6-7H2,1-2H3.
What are the key properties of ethyl 1-cyclopropyl-6-fluoro-7-(4-methylphenyl)sulfanyl-4-oxo-1,8-naphthyridine-3-carboxylate?
ethyl 1-cyclopropyl-6-fluoro-7-(4-methylphenyl)sulfanyl-4-oxo-1,8-naphthyridine-3-carboxylate has a molecular weight of 398.46 g/mol, XLogP of 4.51, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-cyclopropyl-6-fluoro-7-(4-methylphenyl)sulfanyl-4-oxo-1,8-naphthyridine-3-carboxylate is sourced from PubChem (CID 13456045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).