7-(2-aminoethylsulfanyl)-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid;hydrochloride

C15H15Cl2FN2O3S — CID 70397908

IUPAC7-(2-aminoethylsulfanyl)-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid;hydrochloride
SMILESCl.NCCSc1c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c2c1Cl
InChIInChI=1S/C15H14ClFN2O3S.ClH/c16-11-12-8(5-10(17)14(11)23-4-3-18)13(20)9(15(21)22)6-19(12)7-1-2-7;/h5-7H,1-4,18H2,(H,21,22);1H
InChIKeyAKTXBEPFGMJHMT-UHFFFAOYSA-N
MW393.27 g/mol
LogP3.30
Rot. Bonds5

About 7-(2-aminoethylsulfanyl)-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid;hydrochloride

7-(2-aminoethylsulfanyl)-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid;hydrochloride (PubChem CID 70397908) has the molecular formula C15H15Cl2FN2O3S and a molecular weight of 393.27 g/mol. Its IUPAC name is 7-(2-aminoethylsulfanyl)-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name7-(2-aminoethylsulfanyl)-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid;hydrochloride
PubChem CID70397908
Molecular FormulaC15H15Cl2FN2O3S
Molecular Weight393.27 g/mol
Exact Mass392.02
IUPAC Name7-(2-aminoethylsulfanyl)-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid;hydrochloride
SMILESCl.NCCSc1c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c2c1Cl
InChIInChI=1S/C15H14ClFN2O3S.ClH/c16-11-12-8(5-10(17)14(11)23-4-3-18)13(20)9(15(21)22)6-19(12)7-1-2-7;/h5-7H,1-4,18H2,(H,21,22);1H
InChIKeyAKTXBEPFGMJHMT-UHFFFAOYSA-N
XLogP3.30
TPSA85.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.27
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 7-(2-aminoethylsulfanyl)-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid;hydrochloride with MolForge

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Related Compounds

8-chloro-1-cyclopropyl-6-fluoro-7-[2-(methylamino)ethylsulfanyl]-4-oxoquinoline-3-carboxylic acid
CID 14661913
7-(2-aminoethylsulfanyl)-1-cyclopropyl-5,6,8-trifluoro-4-oxoquinoline-3-carboxylic acid
CID 14555044
CID 87873503
CID 87873503
7-(2-aminopentoxy)-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid;hydrochloride
CID 70398255
1-cyclopropyl-6,8-difluoro-7-hydroxy-4-oxoquinoline-3-carboxylic acid
CID 15636877
8-chloro-1-cyclopropyl-6-fluoro-7-(1-methylpiperidin-4-yl)oxy-4-oxoquinoline-3-carboxylic acid
CID 54524977
7-(2-aminopropoxy)-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 14846355
7-(3-aminopyrrolidin-1-yl)-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid;methanesulfonic acid
CID 175059945
7-(azepan-1-yl)-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid;(2-fluorophenyl)methanamine
CID 145129266
7-(2-amino-2-oxoethyl)-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 14422912
1-cyclopropyl-6,8-difluoro-4-oxo-7-pyridin-4-ylsulfanylquinoline-3-carboxylic acid
CID 14554998
8-chloro-1-cyclopropyl-6-fluoro-7-(1-methylpyrrolidin-3-yl)oxy-4-oxoquinoline-3-carboxylic acid
CID 15072051

Frequently Asked Questions

What is the IUPAC name of 7-(2-aminoethylsulfanyl)-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid;hydrochloride?
The IUPAC name of 7-(2-aminoethylsulfanyl)-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid;hydrochloride (CID 70397908) is 7-(2-aminoethylsulfanyl)-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid;hydrochloride.
What is the SMILES notation for 7-(2-aminoethylsulfanyl)-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid;hydrochloride?
The canonical SMILES for 7-(2-aminoethylsulfanyl)-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid;hydrochloride is Cl.NCCSc1c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c2c1Cl.
What is the InChIKey of 7-(2-aminoethylsulfanyl)-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid;hydrochloride?
The InChIKey is AKTXBEPFGMJHMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClFN2O3S.ClH/c16-11-12-8(5-10(17)14(11)23-4-3-18)13(20)9(15(21)22)6-19(12)7-1-2-7;/h5-7H,1-4,18H2,(H,21,22);1H.
What are the key properties of 7-(2-aminoethylsulfanyl)-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid;hydrochloride?
7-(2-aminoethylsulfanyl)-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid;hydrochloride has a molecular weight of 393.27 g/mol, XLogP of 3.30, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-aminoethylsulfanyl)-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid;hydrochloride is sourced from PubChem (CID 70397908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).