1-cyclopropyl-6-fluoro-7-(2-methylpiperazin-1-yl)-4-sulfanylidenequinoline-3-carboxylic acid

C18H20FN3O2S — CID 22918283

IUPAC1-cyclopropyl-6-fluoro-7-(2-methylpiperazin-1-yl)-4-sulfanylidenequinoline-3-carboxylic acid
SMILESCC1CNCCN1c1cc2c(cc1F)c(=S)c(C(=O)O)cn2C1CC1
InChIInChI=1S/C18H20FN3O2S/c1-10-8-20-4-5-21(10)16-7-15-12(6-14(16)19)17(25)13(18(23)24)9-22(15)11-2-3-11/h6-7,9-11,20H,2-5,8H2,1H3,(H,23,24)
InChIKeyJIYOYASYFZMBPD-UHFFFAOYSA-N
MW361.44 g/mol
LogP3.34
Rot. Bonds3

About 1-cyclopropyl-6-fluoro-7-(2-methylpiperazin-1-yl)-4-sulfanylidenequinoline-3-carboxylic acid

1-cyclopropyl-6-fluoro-7-(2-methylpiperazin-1-yl)-4-sulfanylidenequinoline-3-carboxylic acid (PubChem CID 22918283) has the molecular formula C18H20FN3O2S and a molecular weight of 361.44 g/mol. Its IUPAC name is 1-cyclopropyl-6-fluoro-7-(2-methylpiperazin-1-yl)-4-sulfanylidenequinoline-3-carboxylic acid.

Molecular Properties

Compound Name1-cyclopropyl-6-fluoro-7-(2-methylpiperazin-1-yl)-4-sulfanylidenequinoline-3-carboxylic acid
PubChem CID22918283
Molecular FormulaC18H20FN3O2S
Molecular Weight361.44 g/mol
Exact Mass361.13
IUPAC Name1-cyclopropyl-6-fluoro-7-(2-methylpiperazin-1-yl)-4-sulfanylidenequinoline-3-carboxylic acid
SMILESCC1CNCCN1c1cc2c(cc1F)c(=S)c(C(=O)O)cn2C1CC1
InChIInChI=1S/C18H20FN3O2S/c1-10-8-20-4-5-21(10)16-7-15-12(6-14(16)19)17(25)13(18(23)24)9-22(15)11-2-3-11/h6-7,9-11,20H,2-5,8H2,1H3,(H,23,24)
InChIKeyJIYOYASYFZMBPD-UHFFFAOYSA-N
XLogP3.34
TPSA57.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.44
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-cyclopropyl-6-fluoro-7-(2-hydroxypiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
CID 170455523
1-cyclopropyl-7-(2,4-dimethylpiperazin-1-yl)-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 70465872
1-cyclopropyl-6-fluoro-7-[(2R,3S)-3-hydroxy-2-methylazetidin-1-yl]-4-oxoquinoline-3-carboxylic acid
CID 10426868
1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid;hydrate;dihydrochloride
CID 66976850
1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid;propanoic acid
CID 174787606
1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid;methanesulfonic acid
CID 46190771
6-fluoro-1-(4-methoxyphenyl)-7-(2-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
CID 70388110
(Z)-but-2-enedioic acid;1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid
CID 46190704
1-cyclopropyl-6-fluoro-7-[3-(4-methylcyclohexyl)piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
CID 23313604
1-cyclopropyl-6-fluoro-7-(4-hydroxy-3,5-dimethylpiperidin-1-yl)-4-oxoquinoline-3-carboxylic acid
CID 10109937
1-cyclohexylpiperazine;7-(4-cyclohexylpiperazin-1-yl)-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 70353590
propyl 1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylate;2,2,2-trifluoroacetic acid
CID 71600446

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-6-fluoro-7-(2-methylpiperazin-1-yl)-4-sulfanylidenequinoline-3-carboxylic acid?
The IUPAC name of 1-cyclopropyl-6-fluoro-7-(2-methylpiperazin-1-yl)-4-sulfanylidenequinoline-3-carboxylic acid (CID 22918283) is 1-cyclopropyl-6-fluoro-7-(2-methylpiperazin-1-yl)-4-sulfanylidenequinoline-3-carboxylic acid.
What is the SMILES notation for 1-cyclopropyl-6-fluoro-7-(2-methylpiperazin-1-yl)-4-sulfanylidenequinoline-3-carboxylic acid?
The canonical SMILES for 1-cyclopropyl-6-fluoro-7-(2-methylpiperazin-1-yl)-4-sulfanylidenequinoline-3-carboxylic acid is CC1CNCCN1c1cc2c(cc1F)c(=S)c(C(=O)O)cn2C1CC1.
What is the InChIKey of 1-cyclopropyl-6-fluoro-7-(2-methylpiperazin-1-yl)-4-sulfanylidenequinoline-3-carboxylic acid?
The InChIKey is JIYOYASYFZMBPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FN3O2S/c1-10-8-20-4-5-21(10)16-7-15-12(6-14(16)19)17(25)13(18(23)24)9-22(15)11-2-3-11/h6-7,9-11,20H,2-5,8H2,1H3,(H,23,24).
What are the key properties of 1-cyclopropyl-6-fluoro-7-(2-methylpiperazin-1-yl)-4-sulfanylidenequinoline-3-carboxylic acid?
1-cyclopropyl-6-fluoro-7-(2-methylpiperazin-1-yl)-4-sulfanylidenequinoline-3-carboxylic acid has a molecular weight of 361.44 g/mol, XLogP of 3.34, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-6-fluoro-7-(2-methylpiperazin-1-yl)-4-sulfanylidenequinoline-3-carboxylic acid is sourced from PubChem (CID 22918283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).