ethyl 4-oxo-1-(3-pyridin-3-ylsulfanylphenyl)-1,8-naphthyridine-3-carboxylate

C22H17N3O3S — CID 141328046

IUPACethyl 4-oxo-1-(3-pyridin-3-ylsulfanylphenyl)-1,8-naphthyridine-3-carboxylate
SMILESCCOC(=O)c1cn(-c2cccc(Sc3cccnc3)c2)c2ncccc2c1=O
InChIInChI=1S/C22H17N3O3S/c1-2-28-22(27)19-14-25(21-18(20(19)26)9-5-11-24-21)15-6-3-7-16(12-15)29-17-8-4-10-23-13-17/h3-14H,2H2,1H3
InChIKeyXPNLVLBHCULQGL-UHFFFAOYSA-N
MW403.46 g/mol
LogP4.11
Rot. Bonds5

About ethyl 4-oxo-1-(3-pyridin-3-ylsulfanylphenyl)-1,8-naphthyridine-3-carboxylate

ethyl 4-oxo-1-(3-pyridin-3-ylsulfanylphenyl)-1,8-naphthyridine-3-carboxylate (PubChem CID 141328046) has the molecular formula C22H17N3O3S and a molecular weight of 403.46 g/mol. Its IUPAC name is ethyl 4-oxo-1-(3-pyridin-3-ylsulfanylphenyl)-1,8-naphthyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-oxo-1-(3-pyridin-3-ylsulfanylphenyl)-1,8-naphthyridine-3-carboxylate
PubChem CID141328046
Molecular FormulaC22H17N3O3S
Molecular Weight403.46 g/mol
Exact Mass403.10
IUPAC Nameethyl 4-oxo-1-(3-pyridin-3-ylsulfanylphenyl)-1,8-naphthyridine-3-carboxylate
SMILESCCOC(=O)c1cn(-c2cccc(Sc3cccnc3)c2)c2ncccc2c1=O
InChIInChI=1S/C22H17N3O3S/c1-2-28-22(27)19-14-25(21-18(20(19)26)9-5-11-24-21)15-6-3-7-16(12-15)29-17-8-4-10-23-13-17/h3-14H,2H2,1H3
InChIKeyXPNLVLBHCULQGL-UHFFFAOYSA-N
XLogP4.11
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.46
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

Ethyl 7-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-4-oxo-1-(pyridin-2-ylmethyl)-1,8-naphthyridine-3-carboxylate
CID 90682793
Ethyl 6,7-difluoro-1-(5-fluoro-2-pyridinyl)-4-oxoquinoline-3-carboxylate
CID 10831553
Ethyl 6-fluoro-1-(5-fluoro-2-pyridinyl)-7-(4-methylpiperazin-1-yl)-4-oxo-1,8-naphthyridine-3-carboxylate
CID 11796825
Ethyl 1-ethyl-6-fluoro-1,4-dihydro-4-oxo-7-(4-pyridyl)-1,8-naphthyridine-3-carboxylate
CID 13309027
Ethyl 1-(2,4-difluorophenyl)-7-ethylthio-6-fluoro-1,4-dihydro-4-oxo-1,8-naphthyridine-3-carboxylate
CID 13849337
Ethyl 1-(2,4-difluorophenyl)-6-fluoro-1,4-dihydro-4-oxo-7-phenylthio-1,8-naphthyridine-3-carboxylate
CID 13849338
Ethyl 7-benzenesulfinyl-1-(2,4-difluorophenyl)-6-fluoro-1,4-dihydro-4-oxo-1,8-naphthyridine-3-carboxylate
CID 13849340
Ethyl 7-benzenesulfonyl-1-(2,4-difluorophenyl)-6-fluoro-1,4-dihydro-4-oxo-1,8-naphthyridine 3-carboxylate
CID 13849342
Ethyl 1-(4-fluorophenyl)-4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxylate
CID 15540502
Ethyl 3-[4-(benzenesulfonyl)-2-(2,4-difluoroanilino)-5-fluoro-3-pyridinyl]-3-oxopropanoate
CID 20031437
Ethyl 3-[4-(benzenesulfinyl)-2-(2,4-difluoroanilino)-5-fluoro-3-pyridinyl]-3-oxopropanoate
CID 20031443
Ethyl 7-chloro-6-fluoro-2-methylsulfanyl-4-oxo-1-pyridin-4-yl-1,8-naphthyridine-3-carboxylate
CID 21294388

Frequently Asked Questions

What is the IUPAC name of ethyl 4-oxo-1-(3-pyridin-3-ylsulfanylphenyl)-1,8-naphthyridine-3-carboxylate?
The IUPAC name of ethyl 4-oxo-1-(3-pyridin-3-ylsulfanylphenyl)-1,8-naphthyridine-3-carboxylate (CID 141328046) is ethyl 4-oxo-1-(3-pyridin-3-ylsulfanylphenyl)-1,8-naphthyridine-3-carboxylate.
What is the SMILES notation for ethyl 4-oxo-1-(3-pyridin-3-ylsulfanylphenyl)-1,8-naphthyridine-3-carboxylate?
The canonical SMILES for ethyl 4-oxo-1-(3-pyridin-3-ylsulfanylphenyl)-1,8-naphthyridine-3-carboxylate is CCOC(=O)c1cn(-c2cccc(Sc3cccnc3)c2)c2ncccc2c1=O.
What is the InChIKey of ethyl 4-oxo-1-(3-pyridin-3-ylsulfanylphenyl)-1,8-naphthyridine-3-carboxylate?
The InChIKey is XPNLVLBHCULQGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N3O3S/c1-2-28-22(27)19-14-25(21-18(20(19)26)9-5-11-24-21)15-6-3-7-16(12-15)29-17-8-4-10-23-13-17/h3-14H,2H2,1H3.
What are the key properties of ethyl 4-oxo-1-(3-pyridin-3-ylsulfanylphenyl)-1,8-naphthyridine-3-carboxylate?
ethyl 4-oxo-1-(3-pyridin-3-ylsulfanylphenyl)-1,8-naphthyridine-3-carboxylate has a molecular weight of 403.46 g/mol, XLogP of 4.11, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-oxo-1-(3-pyridin-3-ylsulfanylphenyl)-1,8-naphthyridine-3-carboxylate is sourced from PubChem (CID 141328046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).