ethyl 1-[3-(1-oxidopyridin-1-ium-3-yl)sulfanylphenyl]-4-oxo-1,8-naphthyridine-3-carboxylate

C22H17N3O4S — CID 141328054

IUPACethyl 1-[3-(1-oxidopyridin-1-ium-3-yl)sulfanylphenyl]-4-oxo-1,8-naphthyridine-3-carboxylate
SMILESCCOC(=O)c1cn(-c2cccc(Sc3ccc[n+]([O-])c3)c2)c2ncccc2c1=O
InChIInChI=1S/C22H17N3O4S/c1-2-29-22(27)19-14-25(21-18(20(19)26)9-4-10-23-21)15-6-3-7-16(12-15)30-17-8-5-11-24(28)13-17/h3-14H,2H2,1H3
InChIKeyPAMBHVIQMILDFT-UHFFFAOYSA-N
MW419.46 g/mol
LogP3.35
Rot. Bonds5

About ethyl 1-[3-(1-oxidopyridin-1-ium-3-yl)sulfanylphenyl]-4-oxo-1,8-naphthyridine-3-carboxylate

ethyl 1-[3-(1-oxidopyridin-1-ium-3-yl)sulfanylphenyl]-4-oxo-1,8-naphthyridine-3-carboxylate (PubChem CID 141328054) has the molecular formula C22H17N3O4S and a molecular weight of 419.46 g/mol. Its IUPAC name is ethyl 1-[3-(1-oxidopyridin-1-ium-3-yl)sulfanylphenyl]-4-oxo-1,8-naphthyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[3-(1-oxidopyridin-1-ium-3-yl)sulfanylphenyl]-4-oxo-1,8-naphthyridine-3-carboxylate
PubChem CID141328054
Molecular FormulaC22H17N3O4S
Molecular Weight419.46 g/mol
Exact Mass419.09
IUPAC Nameethyl 1-[3-(1-oxidopyridin-1-ium-3-yl)sulfanylphenyl]-4-oxo-1,8-naphthyridine-3-carboxylate
SMILESCCOC(=O)c1cn(-c2cccc(Sc3ccc[n+]([O-])c3)c2)c2ncccc2c1=O
InChIInChI=1S/C22H17N3O4S/c1-2-29-22(27)19-14-25(21-18(20(19)26)9-4-10-23-21)15-6-3-7-16(12-15)30-17-8-5-11-24(28)13-17/h3-14H,2H2,1H3
InChIKeyPAMBHVIQMILDFT-UHFFFAOYSA-N
XLogP3.35
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.46
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

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 1-(4-fluorophenyl)-4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxylate
CID 15540502
Ethyl 3-[4-(benzenesulfinyl)-2-(2,4-difluoroanilino)-5-fluoro-3-pyridinyl]-3-oxopropanoate
CID 20031443
Ethyl 1-(2,4-difluorophenyl)-4-oxo-1,8-naphthyridine-3-carboxylate
CID 53646508
Ethyl 3-fluoro-5-oxo-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxylate
CID 59516526
Ethyl 3-fluoro-5-oxo-2-(2-pyrazin-2-ylethylsulfanyl)-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxylate
CID 59516543
Ethyl 3-fluoro-5-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxylate
CID 59516628
Ethyl 6-fluoro-4-oxo-1-phenyl-7-thiomorpholin-4-yl-1,8-naphthyridine-3-carboxylate
CID 46946992
1-[3-(Dihydroxyboryl)phenyl]-4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxylic acid ethyl ester
CID 10315049
Ethyl 1-[3-[2-(1-oxidopyridin-1-ium-3-yl)ethynyl]phenyl]-4-oxo-1,8-naphthyridine-3-carboxylate
CID 11690089
Ethyl 4-oxo-1-phenyl-1,8-naphthyridine-3-carboxylate
CID 12972523

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-(1-oxidopyridin-1-ium-3-yl)sulfanylphenyl]-4-oxo-1,8-naphthyridine-3-carboxylate?
The IUPAC name of ethyl 1-[3-(1-oxidopyridin-1-ium-3-yl)sulfanylphenyl]-4-oxo-1,8-naphthyridine-3-carboxylate (CID 141328054) is ethyl 1-[3-(1-oxidopyridin-1-ium-3-yl)sulfanylphenyl]-4-oxo-1,8-naphthyridine-3-carboxylate.
What is the SMILES notation for ethyl 1-[3-(1-oxidopyridin-1-ium-3-yl)sulfanylphenyl]-4-oxo-1,8-naphthyridine-3-carboxylate?
The canonical SMILES for ethyl 1-[3-(1-oxidopyridin-1-ium-3-yl)sulfanylphenyl]-4-oxo-1,8-naphthyridine-3-carboxylate is CCOC(=O)c1cn(-c2cccc(Sc3ccc[n+]([O-])c3)c2)c2ncccc2c1=O.
What is the InChIKey of ethyl 1-[3-(1-oxidopyridin-1-ium-3-yl)sulfanylphenyl]-4-oxo-1,8-naphthyridine-3-carboxylate?
The InChIKey is PAMBHVIQMILDFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N3O4S/c1-2-29-22(27)19-14-25(21-18(20(19)26)9-4-10-23-21)15-6-3-7-16(12-15)30-17-8-5-11-24(28)13-17/h3-14H,2H2,1H3.
What are the key properties of ethyl 1-[3-(1-oxidopyridin-1-ium-3-yl)sulfanylphenyl]-4-oxo-1,8-naphthyridine-3-carboxylate?
ethyl 1-[3-(1-oxidopyridin-1-ium-3-yl)sulfanylphenyl]-4-oxo-1,8-naphthyridine-3-carboxylate has a molecular weight of 419.46 g/mol, XLogP of 3.35, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[3-(1-oxidopyridin-1-ium-3-yl)sulfanylphenyl]-4-oxo-1,8-naphthyridine-3-carboxylate is sourced from PubChem (CID 141328054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).