ethyl 6-fluoro-4-[(4-methylsulfinylphenyl)methylamino]quinoline-3-carboxylate

C20H19FN2O3S — CID 133368806

IUPACethyl 6-fluoro-4-[(4-methylsulfinylphenyl)methylamino]quinoline-3-carboxylate
SMILESCCOC(=O)c1cnc2ccc(F)cc2c1NCc1ccc(S(C)=O)cc1
InChIInChI=1S/C20H19FN2O3S/c1-3-26-20(24)17-12-22-18-9-6-14(21)10-16(18)19(17)23-11-13-4-7-15(8-5-13)27(2)25/h4-10,12H,3,11H2,1-2H3,(H,22,23)
InChIKeyYVKUXFJQHZFKBO-UHFFFAOYSA-N
MW386.45 g/mol
LogP3.90
Rot. Bonds6

About ethyl 6-fluoro-4-[(4-methylsulfinylphenyl)methylamino]quinoline-3-carboxylate

ethyl 6-fluoro-4-[(4-methylsulfinylphenyl)methylamino]quinoline-3-carboxylate (PubChem CID 133368806) has the molecular formula C20H19FN2O3S and a molecular weight of 386.45 g/mol. Its IUPAC name is ethyl 6-fluoro-4-[(4-methylsulfinylphenyl)methylamino]quinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-fluoro-4-[(4-methylsulfinylphenyl)methylamino]quinoline-3-carboxylate
PubChem CID133368806
Molecular FormulaC20H19FN2O3S
Molecular Weight386.45 g/mol
Exact Mass386.11
IUPAC Nameethyl 6-fluoro-4-[(4-methylsulfinylphenyl)methylamino]quinoline-3-carboxylate
SMILESCCOC(=O)c1cnc2ccc(F)cc2c1NCc1ccc(S(C)=O)cc1
InChIInChI=1S/C20H19FN2O3S/c1-3-26-20(24)17-12-22-18-9-6-14(21)10-16(18)19(17)23-11-13-4-7-15(8-5-13)27(2)25/h4-10,12H,3,11H2,1-2H3,(H,22,23)
InChIKeyYVKUXFJQHZFKBO-UHFFFAOYSA-N
XLogP3.90
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.45
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-(benzylamino)-6-fluoroquinoline-3-carboxylate
CID 732002
ethyl 4-(2,2-difluoroethylamino)-6-fluoroquinoline-3-carboxylate
CID 133368454
ethyl 6-fluoro-4-(furan-2-ylmethylamino)quinoline-3-carboxylate
CID 732004
ethyl 1-ethyl-4-[(4-fluorophenyl)methylamino]pyrazolo[3,4-b]pyridine-5-carboxylate
CID 44561081
[6-fluoro-4-[(4-methylphenyl)methylamino]quinolin-3-yl]-piperidin-1-ylmethanone
CID 53333974
ethyl 6-bromo-7-methoxy-4-[(4-methoxyphenyl)methylamino]quinoline-3-carboxylate
CID 151694094
[4-[(3-ethoxy-4-methoxyphenyl)methylamino]-6-fluoroquinolin-3-yl]-pyrrolidin-1-ylmethanone
CID 53333929
ethyl 6-cyano-4-[[3-(iodomethyl)-4-methoxyphenyl]methylamino]quinoline-3-carboxylate
CID 89360155
ethyl 6-bromo-4-[[(2S)-2-hydroxypropyl]amino]quinoline-3-carboxylate
CID 992369
ethyl 6-ethoxy-4-[[(2S)-2-hydroxypropyl]amino]quinoline-3-carboxylate
CID 705522
ethyl 8-chloro-4-(ethylamino)-6-fluoroquinoline-3-carboxylate
CID 63486784
ethyl 4-(2-hydroxypropylamino)-6-methoxyquinoline-3-carboxylate
CID 2791600

Frequently Asked Questions

What is the IUPAC name of ethyl 6-fluoro-4-[(4-methylsulfinylphenyl)methylamino]quinoline-3-carboxylate?
The IUPAC name of ethyl 6-fluoro-4-[(4-methylsulfinylphenyl)methylamino]quinoline-3-carboxylate (CID 133368806) is ethyl 6-fluoro-4-[(4-methylsulfinylphenyl)methylamino]quinoline-3-carboxylate.
What is the SMILES notation for ethyl 6-fluoro-4-[(4-methylsulfinylphenyl)methylamino]quinoline-3-carboxylate?
The canonical SMILES for ethyl 6-fluoro-4-[(4-methylsulfinylphenyl)methylamino]quinoline-3-carboxylate is CCOC(=O)c1cnc2ccc(F)cc2c1NCc1ccc(S(C)=O)cc1.
What is the InChIKey of ethyl 6-fluoro-4-[(4-methylsulfinylphenyl)methylamino]quinoline-3-carboxylate?
The InChIKey is YVKUXFJQHZFKBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN2O3S/c1-3-26-20(24)17-12-22-18-9-6-14(21)10-16(18)19(17)23-11-13-4-7-15(8-5-13)27(2)25/h4-10,12H,3,11H2,1-2H3,(H,22,23).
What are the key properties of ethyl 6-fluoro-4-[(4-methylsulfinylphenyl)methylamino]quinoline-3-carboxylate?
ethyl 6-fluoro-4-[(4-methylsulfinylphenyl)methylamino]quinoline-3-carboxylate has a molecular weight of 386.45 g/mol, XLogP of 3.90, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-fluoro-4-[(4-methylsulfinylphenyl)methylamino]quinoline-3-carboxylate is sourced from PubChem (CID 133368806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).