6-fluoro-7-[4-[2-(5-methylsulfanylthiophen-2-yl)-2-oxoethyl]piperazin-1-yl]-4-oxo-1H-quinoline-3-carboxylic acid

C21H20FN3O4S2 — CID 11964507

IUPAC6-fluoro-7-[4-[2-(5-methylsulfanylthiophen-2-yl)-2-oxoethyl]piperazin-1-yl]-4-oxo-1H-quinoline-3-carboxylic acid
SMILESCSc1ccc(C(=O)CN2CCN(c3cc4[nH]cc(C(=O)O)c(=O)c4cc3F)CC2)s1
InChIInChI=1S/C21H20FN3O4S2/c1-30-19-3-2-18(31-19)17(26)11-24-4-6-25(7-5-24)16-9-15-12(8-14(16)22)20(27)13(10-23-15)21(28)29/h2-3,8-10H,4-7,11H2,1H3,(H,23,27)(H,28,29)
InChIKeyHAXMNNMAZCFFEV-UHFFFAOYSA-N
MW461.54 g/mol
LogP3.15
Rot. Bonds6

About 6-fluoro-7-[4-[2-(5-methylsulfanylthiophen-2-yl)-2-oxoethyl]piperazin-1-yl]-4-oxo-1H-quinoline-3-carboxylic acid

6-fluoro-7-[4-[2-(5-methylsulfanylthiophen-2-yl)-2-oxoethyl]piperazin-1-yl]-4-oxo-1H-quinoline-3-carboxylic acid (PubChem CID 11964507) has the molecular formula C21H20FN3O4S2 and a molecular weight of 461.54 g/mol. Its IUPAC name is 6-fluoro-7-[4-[2-(5-methylsulfanylthiophen-2-yl)-2-oxoethyl]piperazin-1-yl]-4-oxo-1H-quinoline-3-carboxylic acid.

Molecular Properties

Compound Name6-fluoro-7-[4-[2-(5-methylsulfanylthiophen-2-yl)-2-oxoethyl]piperazin-1-yl]-4-oxo-1H-quinoline-3-carboxylic acid
PubChem CID11964507
Molecular FormulaC21H20FN3O4S2
Molecular Weight461.54 g/mol
Exact Mass461.09
IUPAC Name6-fluoro-7-[4-[2-(5-methylsulfanylthiophen-2-yl)-2-oxoethyl]piperazin-1-yl]-4-oxo-1H-quinoline-3-carboxylic acid
SMILESCSc1ccc(C(=O)CN2CCN(c3cc4[nH]cc(C(=O)O)c(=O)c4cc3F)CC2)s1
InChIInChI=1S/C21H20FN3O4S2/c1-30-19-3-2-18(31-19)17(26)11-24-4-6-25(7-5-24)16-9-15-12(8-14(16)22)20(27)13(10-23-15)21(28)29/h2-3,8-10H,4-7,11H2,1H3,(H,23,27)(H,28,29)
InChIKeyHAXMNNMAZCFFEV-UHFFFAOYSA-N
XLogP3.15
TPSA93.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.54
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 6-fluoro-7-[4-[2-(5-methylsulfanylthiophen-2-yl)-2-oxoethyl]piperazin-1-yl]-4-oxo-1H-quinoline-3-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

6-fluoro-7-[4-[(2E)-2-hydroxyiminoethyl]piperazin-1-yl]-4-oxo-1H-quinoline-3-carboxylic acid
CID 18382367
7-(3-aminopyrrolidin-1-yl)-6-fluoro-4-oxo-1H-quinoline-3-carboxylic acid
CID 19018952
7-[4-[2-(2,4-dichlorophenyl)-2-oxoethyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 10481296
2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-1-(5-fluoro-1H-indol-3-yl)ethanone
CID 2016666
copper;1-cyclopropyl-7-(4-ethylpiperazin-1-yl)-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 118913911
7-fluoro-6-hydroxy-4-oxo-1H-quinoline-3-carboxylic acid;methanethiol
CID 142937709
1-cyclopropyl-7-[4-(3,3-dimethyl-2-oxobutyl)piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 13326831
7-(1-chlorocyclopropyl)-6-fluoro-4-oxo-1H-quinoline-3-carboxylic acid
CID 57254078
1-cyclopropyl-6-fluoro-7-[4-[(2E)-2-methoxyimino-2-thiophen-2-ylethyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
CID 10368053
5-fluoro-6-methyl-1H-indole-3-carboxylic acid
CID 118644697
1-ethyl-6-fluoro-7-[4-(2-hydrazinyl-2-oxoethyl)piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
CID 11487043
7-(4-acetylpiperazin-1-yl)-6-fluoro-1H-quinolin-4-one
CID 71337771

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-7-[4-[2-(5-methylsulfanylthiophen-2-yl)-2-oxoethyl]piperazin-1-yl]-4-oxo-1H-quinoline-3-carboxylic acid?
The IUPAC name of 6-fluoro-7-[4-[2-(5-methylsulfanylthiophen-2-yl)-2-oxoethyl]piperazin-1-yl]-4-oxo-1H-quinoline-3-carboxylic acid (CID 11964507) is 6-fluoro-7-[4-[2-(5-methylsulfanylthiophen-2-yl)-2-oxoethyl]piperazin-1-yl]-4-oxo-1H-quinoline-3-carboxylic acid.
What is the SMILES notation for 6-fluoro-7-[4-[2-(5-methylsulfanylthiophen-2-yl)-2-oxoethyl]piperazin-1-yl]-4-oxo-1H-quinoline-3-carboxylic acid?
The canonical SMILES for 6-fluoro-7-[4-[2-(5-methylsulfanylthiophen-2-yl)-2-oxoethyl]piperazin-1-yl]-4-oxo-1H-quinoline-3-carboxylic acid is CSc1ccc(C(=O)CN2CCN(c3cc4[nH]cc(C(=O)O)c(=O)c4cc3F)CC2)s1.
What is the InChIKey of 6-fluoro-7-[4-[2-(5-methylsulfanylthiophen-2-yl)-2-oxoethyl]piperazin-1-yl]-4-oxo-1H-quinoline-3-carboxylic acid?
The InChIKey is HAXMNNMAZCFFEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN3O4S2/c1-30-19-3-2-18(31-19)17(26)11-24-4-6-25(7-5-24)16-9-15-12(8-14(16)22)20(27)13(10-23-15)21(28)29/h2-3,8-10H,4-7,11H2,1H3,(H,23,27)(H,28,29).
What are the key properties of 6-fluoro-7-[4-[2-(5-methylsulfanylthiophen-2-yl)-2-oxoethyl]piperazin-1-yl]-4-oxo-1H-quinoline-3-carboxylic acid?
6-fluoro-7-[4-[2-(5-methylsulfanylthiophen-2-yl)-2-oxoethyl]piperazin-1-yl]-4-oxo-1H-quinoline-3-carboxylic acid has a molecular weight of 461.54 g/mol, XLogP of 3.15, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-7-[4-[2-(5-methylsulfanylthiophen-2-yl)-2-oxoethyl]piperazin-1-yl]-4-oxo-1H-quinoline-3-carboxylic acid is sourced from PubChem (CID 11964507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).