ethyl 2-[2-[(2,3-difluorophenyl)methylsulfanyl]-4-oxo-1,8-naphthyridin-1-yl]acetate

C19H16F2N2O3S — CID 58891549

IUPACethyl 2-[2-[(2,3-difluorophenyl)methylsulfanyl]-4-oxo-1,8-naphthyridin-1-yl]acetate
SMILESCCOC(=O)Cn1c(SCc2cccc(F)c2F)cc(=O)c2cccnc21
InChIInChI=1S/C19H16F2N2O3S/c1-2-26-17(25)10-23-16(9-15(24)13-6-4-8-22-19(13)23)27-11-12-5-3-7-14(20)18(12)21/h3-9H,2,10-11H2,1H3
InChIKeyJCBRDJREPKBREN-UHFFFAOYSA-N
MW390.41 g/mol
LogP3.53
Rot. Bonds6

About ethyl 2-[2-[(2,3-difluorophenyl)methylsulfanyl]-4-oxo-1,8-naphthyridin-1-yl]acetate

ethyl 2-[2-[(2,3-difluorophenyl)methylsulfanyl]-4-oxo-1,8-naphthyridin-1-yl]acetate (PubChem CID 58891549) has the molecular formula C19H16F2N2O3S and a molecular weight of 390.41 g/mol. Its IUPAC name is ethyl 2-[2-[(2,3-difluorophenyl)methylsulfanyl]-4-oxo-1,8-naphthyridin-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[(2,3-difluorophenyl)methylsulfanyl]-4-oxo-1,8-naphthyridin-1-yl]acetate
PubChem CID58891549
Molecular FormulaC19H16F2N2O3S
Molecular Weight390.41 g/mol
Exact Mass390.08
IUPAC Nameethyl 2-[2-[(2,3-difluorophenyl)methylsulfanyl]-4-oxo-1,8-naphthyridin-1-yl]acetate
SMILESCCOC(=O)Cn1c(SCc2cccc(F)c2F)cc(=O)c2cccnc21
InChIInChI=1S/C19H16F2N2O3S/c1-2-26-17(25)10-23-16(9-15(24)13-6-4-8-22-19(13)23)27-11-12-5-3-7-14(20)18(12)21/h3-9H,2,10-11H2,1H3
InChIKeyJCBRDJREPKBREN-UHFFFAOYSA-N
XLogP3.53
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.41
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[2-[(2,3-difluorophenyl)methylsulfanyl]-4-oxo-1,8-naphthyridin-1-yl]acetate 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 2-[2-[(2,3-difluorophenyl)methylsulfanyl]-4-oxo-1,8-naphthyridin-1-yl]acetate?
The IUPAC name of ethyl 2-[2-[(2,3-difluorophenyl)methylsulfanyl]-4-oxo-1,8-naphthyridin-1-yl]acetate (CID 58891549) is ethyl 2-[2-[(2,3-difluorophenyl)methylsulfanyl]-4-oxo-1,8-naphthyridin-1-yl]acetate.
What is the SMILES notation for ethyl 2-[2-[(2,3-difluorophenyl)methylsulfanyl]-4-oxo-1,8-naphthyridin-1-yl]acetate?
The canonical SMILES for ethyl 2-[2-[(2,3-difluorophenyl)methylsulfanyl]-4-oxo-1,8-naphthyridin-1-yl]acetate is CCOC(=O)Cn1c(SCc2cccc(F)c2F)cc(=O)c2cccnc21.
What is the InChIKey of ethyl 2-[2-[(2,3-difluorophenyl)methylsulfanyl]-4-oxo-1,8-naphthyridin-1-yl]acetate?
The InChIKey is JCBRDJREPKBREN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F2N2O3S/c1-2-26-17(25)10-23-16(9-15(24)13-6-4-8-22-19(13)23)27-11-12-5-3-7-14(20)18(12)21/h3-9H,2,10-11H2,1H3.
What are the key properties of ethyl 2-[2-[(2,3-difluorophenyl)methylsulfanyl]-4-oxo-1,8-naphthyridin-1-yl]acetate?
ethyl 2-[2-[(2,3-difluorophenyl)methylsulfanyl]-4-oxo-1,8-naphthyridin-1-yl]acetate has a molecular weight of 390.41 g/mol, XLogP of 3.53, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[(2,3-difluorophenyl)methylsulfanyl]-4-oxo-1,8-naphthyridin-1-yl]acetate is sourced from PubChem (CID 58891549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).