S-[2-(methylamino)-2-oxoethyl] 1-cyclopropyl-6-fluoro-8-methoxy-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carbothioate

C22H27FN4O4S — CID 89381313

IUPACS-[2-(methylamino)-2-oxoethyl] 1-cyclopropyl-6-fluoro-8-methoxy-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carbothioate
SMILESCNC(=O)CSC(=O)c1cn(C2CC2)c2c(OC)c(N3CCNC(C)C3)c(F)cc2c1=O
InChIInChI=1S/C22H27FN4O4S/c1-12-9-26(7-6-25-12)19-16(23)8-14-18(21(19)31-3)27(13-4-5-13)10-15(20(14)29)22(30)32-11-17(28)24-2/h8,10,12-13,25H,4-7,9,11H2,1-3H3,(H,24,28)
InChIKeyMISFPLBSZSUTMS-UHFFFAOYSA-N
MW462.55 g/mol
LogP1.90
Rot. Bonds6

About S-[2-(methylamino)-2-oxoethyl] 1-cyclopropyl-6-fluoro-8-methoxy-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carbothioate

S-[2-(methylamino)-2-oxoethyl] 1-cyclopropyl-6-fluoro-8-methoxy-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carbothioate (PubChem CID 89381313) has the molecular formula C22H27FN4O4S and a molecular weight of 462.55 g/mol. Its IUPAC name is S-[2-(methylamino)-2-oxoethyl] 1-cyclopropyl-6-fluoro-8-methoxy-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carbothioate.

Molecular Properties

Compound NameS-[2-(methylamino)-2-oxoethyl] 1-cyclopropyl-6-fluoro-8-methoxy-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carbothioate
PubChem CID89381313
Molecular FormulaC22H27FN4O4S
Molecular Weight462.55 g/mol
Exact Mass462.17
IUPAC NameS-[2-(methylamino)-2-oxoethyl] 1-cyclopropyl-6-fluoro-8-methoxy-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carbothioate
SMILESCNC(=O)CSC(=O)c1cn(C2CC2)c2c(OC)c(N3CCNC(C)C3)c(F)cc2c1=O
InChIInChI=1S/C22H27FN4O4S/c1-12-9-26(7-6-25-12)19-16(23)8-14-18(21(19)31-3)27(13-4-5-13)10-15(20(14)29)22(30)32-11-17(28)24-2/h8,10,12-13,25H,4-7,9,11H2,1-3H3,(H,24,28)
InChIKeyMISFPLBSZSUTMS-UHFFFAOYSA-N
XLogP1.90
TPSA92.67 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.55
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze S-[2-(methylamino)-2-oxoethyl] 1-cyclopropyl-6-fluoro-8-methoxy-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carbothioate with MolForge

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Launch Full Analysis

Related Compounds

1-cyclopropyl-6-fluoro-8-methoxy-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid;hydrobromide
CID 140541872
formyloxymethyl 1-cyclopropyl-6-fluoro-8-methoxy-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylate
CID 144698365
1-cyclopropyl-6-fluoro-8-methoxy-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 53232608
1-cyclopropyl-6-fluoro-3-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]-8-methoxy-7-(3-methylpiperazin-1-yl)quinolin-4-one
CID 175132720
[4-[1-cyclopropyl-6-fluoro-8-methoxy-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carbonyl]oxy-1-dihydroxyphosphanylbutyl]phosphonous acid
CID 143406793
1-cyclopropyl-6-fluoro-8-methyl-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
CID 14052587
3-[3-(4-chlorophenyl)prop-2-enoyl]-1-cyclopropyl-6-fluoro-8-methoxy-7-(3-methylpiperazin-1-yl)quinolin-4-one
CID 175450363
1-cyclopropyl-6-fluoro-8-methoxy-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid;5-fluoroquinoline
CID 68657498
1-cyclopropyl-6-fluoro-8-methoxy-7-[3-(methylamino)piperidin-1-yl]-4-oxoquinoline-3-carboxylic acid;dihydrate
CID 6918202
methyl 1-cyclopropyl-7-(3,4-dimethylpiperazin-1-yl)-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylate
CID 143406870
1-cyclopropyl-6-fluoro-7-(4-hydroxy-3-methylpiperazin-1-yl)-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 54771817
silver 1-cyclopropyl-6-fluoro-8-methoxy-7-[3-(methylamino)piperidin-1-yl]-4-oxoquinoline-3-carboxylate
CID 74763608

Frequently Asked Questions

What is the IUPAC name of S-[2-(methylamino)-2-oxoethyl] 1-cyclopropyl-6-fluoro-8-methoxy-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carbothioate?
The IUPAC name of S-[2-(methylamino)-2-oxoethyl] 1-cyclopropyl-6-fluoro-8-methoxy-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carbothioate (CID 89381313) is S-[2-(methylamino)-2-oxoethyl] 1-cyclopropyl-6-fluoro-8-methoxy-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carbothioate.
What is the SMILES notation for S-[2-(methylamino)-2-oxoethyl] 1-cyclopropyl-6-fluoro-8-methoxy-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carbothioate?
The canonical SMILES for S-[2-(methylamino)-2-oxoethyl] 1-cyclopropyl-6-fluoro-8-methoxy-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carbothioate is CNC(=O)CSC(=O)c1cn(C2CC2)c2c(OC)c(N3CCNC(C)C3)c(F)cc2c1=O.
What is the InChIKey of S-[2-(methylamino)-2-oxoethyl] 1-cyclopropyl-6-fluoro-8-methoxy-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carbothioate?
The InChIKey is MISFPLBSZSUTMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN4O4S/c1-12-9-26(7-6-25-12)19-16(23)8-14-18(21(19)31-3)27(13-4-5-13)10-15(20(14)29)22(30)32-11-17(28)24-2/h8,10,12-13,25H,4-7,9,11H2,1-3H3,(H,24,28).
What are the key properties of S-[2-(methylamino)-2-oxoethyl] 1-cyclopropyl-6-fluoro-8-methoxy-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carbothioate?
S-[2-(methylamino)-2-oxoethyl] 1-cyclopropyl-6-fluoro-8-methoxy-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carbothioate has a molecular weight of 462.55 g/mol, XLogP of 1.90, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-(methylamino)-2-oxoethyl] 1-cyclopropyl-6-fluoro-8-methoxy-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carbothioate is sourced from PubChem (CID 89381313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).