8-chloro-1-cyclopropyl-6-fluoro-7-[2-(methylamino)ethylsulfanyl]-4-oxoquinoline-3-carboxylic acid

C16H16ClFN2O3S — CID 14661913

IUPAC8-chloro-1-cyclopropyl-6-fluoro-7-[2-(methylamino)ethylsulfanyl]-4-oxoquinoline-3-carboxylic acid
SMILESCNCCSc1c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c2c1Cl
InChIInChI=1S/C16H16ClFN2O3S/c1-19-4-5-24-15-11(18)6-9-13(12(15)17)20(8-2-3-8)7-10(14(9)21)16(22)23/h6-8,19H,2-5H2,1H3,(H,22,23)
InChIKeyCHMQMFGFOQKXFJ-UHFFFAOYSA-N
MW370.83 g/mol
LogP3.14
Rot. Bonds6

About 8-chloro-1-cyclopropyl-6-fluoro-7-[2-(methylamino)ethylsulfanyl]-4-oxoquinoline-3-carboxylic acid

8-chloro-1-cyclopropyl-6-fluoro-7-[2-(methylamino)ethylsulfanyl]-4-oxoquinoline-3-carboxylic acid (PubChem CID 14661913) has the molecular formula C16H16ClFN2O3S and a molecular weight of 370.83 g/mol. Its IUPAC name is 8-chloro-1-cyclopropyl-6-fluoro-7-[2-(methylamino)ethylsulfanyl]-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name8-chloro-1-cyclopropyl-6-fluoro-7-[2-(methylamino)ethylsulfanyl]-4-oxoquinoline-3-carboxylic acid
PubChem CID14661913
Molecular FormulaC16H16ClFN2O3S
Molecular Weight370.83 g/mol
Exact Mass370.06
IUPAC Name8-chloro-1-cyclopropyl-6-fluoro-7-[2-(methylamino)ethylsulfanyl]-4-oxoquinoline-3-carboxylic acid
SMILESCNCCSc1c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c2c1Cl
InChIInChI=1S/C16H16ClFN2O3S/c1-19-4-5-24-15-11(18)6-9-13(12(15)17)20(8-2-3-8)7-10(14(9)21)16(22)23/h6-8,19H,2-5H2,1H3,(H,22,23)
InChIKeyCHMQMFGFOQKXFJ-UHFFFAOYSA-N
XLogP3.14
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.83
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

7-(2-aminoethylsulfanyl)-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid;hydrochloride
CID 70397908
8-chloro-1-cyclopropyl-6-fluoro-7-(1-methylpiperidin-4-yl)oxy-4-oxoquinoline-3-carboxylic acid
CID 54524977
boric acid;1-cyclopropyl-6,7-difluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 66924300
7-(3-aminopyrrolidin-1-yl)-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid;methanesulfonic acid
CID 175059945
8-chloro-1-cyclopropyl-6-fluoro-7-(1-methylpyrrolidin-3-yl)oxy-4-oxoquinoline-3-carboxylic acid
CID 15072051
8-chloro-1-cyclopropyl-6-fluoro-7-[7-(methylamino)-5-azaspiro[2.4]heptan-5-yl]-4-oxoquinoline-3-carboxylic acid
CID 139707105
7-(2-aminoethylsulfanyl)-1-cyclopropyl-5,6,8-trifluoro-4-oxoquinoline-3-carboxylic acid
CID 14555044
1-cyclopropyl-6,8-difluoro-7-hydroxy-4-oxoquinoline-3-carboxylic acid
CID 15636877
8-chloro-1-cyclopropyl-7-[(3R)-3-(diethylamino)pyrrolidin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 169094322
8-chloro-1-cyclopropyl-6-fluoro-7-(2-methyl-1,3-dihydroisoindol-5-yl)-4-oxoquinoline-3-carboxylic acid
CID 21220310
CID 87873503
CID 87873503
1-cyclopropyl-6,8-difluoro-4-oxo-7-pyridin-4-ylsulfanylquinoline-3-carboxylic acid
CID 14554998

Frequently Asked Questions

What is the IUPAC name of 8-chloro-1-cyclopropyl-6-fluoro-7-[2-(methylamino)ethylsulfanyl]-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 8-chloro-1-cyclopropyl-6-fluoro-7-[2-(methylamino)ethylsulfanyl]-4-oxoquinoline-3-carboxylic acid (CID 14661913) is 8-chloro-1-cyclopropyl-6-fluoro-7-[2-(methylamino)ethylsulfanyl]-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 8-chloro-1-cyclopropyl-6-fluoro-7-[2-(methylamino)ethylsulfanyl]-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 8-chloro-1-cyclopropyl-6-fluoro-7-[2-(methylamino)ethylsulfanyl]-4-oxoquinoline-3-carboxylic acid is CNCCSc1c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c2c1Cl.
What is the InChIKey of 8-chloro-1-cyclopropyl-6-fluoro-7-[2-(methylamino)ethylsulfanyl]-4-oxoquinoline-3-carboxylic acid?
The InChIKey is CHMQMFGFOQKXFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClFN2O3S/c1-19-4-5-24-15-11(18)6-9-13(12(15)17)20(8-2-3-8)7-10(14(9)21)16(22)23/h6-8,19H,2-5H2,1H3,(H,22,23).
What are the key properties of 8-chloro-1-cyclopropyl-6-fluoro-7-[2-(methylamino)ethylsulfanyl]-4-oxoquinoline-3-carboxylic acid?
8-chloro-1-cyclopropyl-6-fluoro-7-[2-(methylamino)ethylsulfanyl]-4-oxoquinoline-3-carboxylic acid has a molecular weight of 370.83 g/mol, XLogP of 3.14, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-1-cyclopropyl-6-fluoro-7-[2-(methylamino)ethylsulfanyl]-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 14661913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).