sodium;5-(2-aminoethylsulfanyl)-1-ethyl-8-fluoro-4-oxoquinoline-3-carboxylic acid;hydride

C14H16FN2NaO3S — CID 173222260

IUPACsodium;5-(2-aminoethylsulfanyl)-1-ethyl-8-fluoro-4-oxoquinoline-3-carboxylic acid;hydride
SMILESCCn1cc(C(=O)O)c(=O)c2c(SCCN)ccc(F)c21.[H-].[Na+]
InChIInChI=1S/C14H15FN2O3S.Na.H/c1-2-17-7-8(14(19)20)13(18)11-10(21-6-5-16)4-3-9(15)12(11)17;;/h3-4,7H,2,5-6,16H2,1H3,(H,19,20);;/q;+1;-1
InChIKeyWAUKZOFLSRSHRY-UHFFFAOYSA-N
MW334.35 g/mol
LogP-0.97
Rot. Bonds5

About sodium;5-(2-aminoethylsulfanyl)-1-ethyl-8-fluoro-4-oxoquinoline-3-carboxylic acid;hydride

sodium;5-(2-aminoethylsulfanyl)-1-ethyl-8-fluoro-4-oxoquinoline-3-carboxylic acid;hydride (PubChem CID 173222260) has the molecular formula C14H16FN2NaO3S and a molecular weight of 334.35 g/mol. Its IUPAC name is sodium;5-(2-aminoethylsulfanyl)-1-ethyl-8-fluoro-4-oxoquinoline-3-carboxylic acid;hydride.

Molecular Properties

Compound Namesodium;5-(2-aminoethylsulfanyl)-1-ethyl-8-fluoro-4-oxoquinoline-3-carboxylic acid;hydride
PubChem CID173222260
Molecular FormulaC14H16FN2NaO3S
Molecular Weight334.35 g/mol
Exact Mass334.08
IUPAC Namesodium;5-(2-aminoethylsulfanyl)-1-ethyl-8-fluoro-4-oxoquinoline-3-carboxylic acid;hydride
SMILESCCn1cc(C(=O)O)c(=O)c2c(SCCN)ccc(F)c21.[H-].[Na+]
InChIInChI=1S/C14H15FN2O3S.Na.H/c1-2-17-7-8(14(19)20)13(18)11-10(21-6-5-16)4-3-9(15)12(11)17;;/h3-4,7H,2,5-6,16H2,1H3,(H,19,20);;/q;+1;-1
InChIKeyWAUKZOFLSRSHRY-UHFFFAOYSA-N
XLogP-0.97
TPSA85.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.35
LogP ≤ 5-0.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze sodium;5-(2-aminoethylsulfanyl)-1-ethyl-8-fluoro-4-oxoquinoline-3-carboxylic acid;hydride with MolForge

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Related Compounds

6-(2-aminoethylsulfanyl)-1-ethyl-4-oxo-1,8-naphthyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid
CID 69453687
7-(2-aminoethylsulfanyl)-1-cyclopropyl-5,6,8-trifluoro-4-oxoquinoline-3-carboxylic acid
CID 14555044
7-ethoxy-1-ethyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 171060805
5-amino-7-[(1S,2R)-2-aminocyclopropyl]-1-ethyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 167361001
5-amino-7-(3-aminoazetidin-1-yl)-1-ethyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 10337186
7-[3-(aminomethyl)morpholin-4-yl]-1-ethyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 19834959
7-ethyl-2-methyl-4-oxothieno[2,3-b]pyridine-5-carboxylic acid
CID 3045247
1-ethyl-7-fluoro-6-iodo-4-oxoquinoline-3-carboxylic acid
CID 68795840
7-(benzylamino)-1-ethyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 66650297
1-ethyl-6,8-difluoro-7-(nitromethyl)-4-oxoquinoline-3-carboxylic acid
CID 102466718
1-ethyl-6-fluoro-7-(hydroxyamino)-4-oxoquinoline-3-carboxylic acid
CID 14148324
1-butan-2-yl-6,7,8-trifluoro-4-oxoquinoline-3-carboxylic acid
CID 82252176

Frequently Asked Questions

What is the IUPAC name of sodium;5-(2-aminoethylsulfanyl)-1-ethyl-8-fluoro-4-oxoquinoline-3-carboxylic acid;hydride?
The IUPAC name of sodium;5-(2-aminoethylsulfanyl)-1-ethyl-8-fluoro-4-oxoquinoline-3-carboxylic acid;hydride (CID 173222260) is sodium;5-(2-aminoethylsulfanyl)-1-ethyl-8-fluoro-4-oxoquinoline-3-carboxylic acid;hydride.
What is the SMILES notation for sodium;5-(2-aminoethylsulfanyl)-1-ethyl-8-fluoro-4-oxoquinoline-3-carboxylic acid;hydride?
The canonical SMILES for sodium;5-(2-aminoethylsulfanyl)-1-ethyl-8-fluoro-4-oxoquinoline-3-carboxylic acid;hydride is CCn1cc(C(=O)O)c(=O)c2c(SCCN)ccc(F)c21.[H-].[Na+].
What is the InChIKey of sodium;5-(2-aminoethylsulfanyl)-1-ethyl-8-fluoro-4-oxoquinoline-3-carboxylic acid;hydride?
The InChIKey is WAUKZOFLSRSHRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15FN2O3S.Na.H/c1-2-17-7-8(14(19)20)13(18)11-10(21-6-5-16)4-3-9(15)12(11)17;;/h3-4,7H,2,5-6,16H2,1H3,(H,19,20);;/q;+1;-1.
What are the key properties of sodium;5-(2-aminoethylsulfanyl)-1-ethyl-8-fluoro-4-oxoquinoline-3-carboxylic acid;hydride?
sodium;5-(2-aminoethylsulfanyl)-1-ethyl-8-fluoro-4-oxoquinoline-3-carboxylic acid;hydride has a molecular weight of 334.35 g/mol, XLogP of -0.97, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;5-(2-aminoethylsulfanyl)-1-ethyl-8-fluoro-4-oxoquinoline-3-carboxylic acid;hydride is sourced from PubChem (CID 173222260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).