methyl 2-[3-[(4-fluoro-2-methylsulfanylphenyl)methylcarbamoyl]-4-hydroxy-2-oxo-1,5-naphthyridin-1-yl]acetate

C20H18FN3O5S — CID 58978000

IUPACmethyl 2-[3-[(4-fluoro-2-methylsulfanylphenyl)methylcarbamoyl]-4-hydroxy-2-oxo-1,5-naphthyridin-1-yl]acetate
SMILESCOC(=O)Cn1c(=O)c(C(=O)NCc2ccc(F)cc2SC)c(O)c2ncccc21
InChIInChI=1S/C20H18FN3O5S/c1-29-15(25)10-24-13-4-3-7-22-17(13)18(26)16(20(24)28)19(27)23-9-11-5-6-12(21)8-14(11)30-2/h3-8,26H,9-10H2,1-2H3,(H,23,27)
InChIKeyOMZUWWHIRDSRDB-UHFFFAOYSA-N
MW431.45 g/mol
LogP2.07
Rot. Bonds6

About methyl 2-[3-[(4-fluoro-2-methylsulfanylphenyl)methylcarbamoyl]-4-hydroxy-2-oxo-1,5-naphthyridin-1-yl]acetate

methyl 2-[3-[(4-fluoro-2-methylsulfanylphenyl)methylcarbamoyl]-4-hydroxy-2-oxo-1,5-naphthyridin-1-yl]acetate (PubChem CID 58978000) has the molecular formula C20H18FN3O5S and a molecular weight of 431.45 g/mol. Its IUPAC name is methyl 2-[3-[(4-fluoro-2-methylsulfanylphenyl)methylcarbamoyl]-4-hydroxy-2-oxo-1,5-naphthyridin-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-[(4-fluoro-2-methylsulfanylphenyl)methylcarbamoyl]-4-hydroxy-2-oxo-1,5-naphthyridin-1-yl]acetate
PubChem CID58978000
Molecular FormulaC20H18FN3O5S
Molecular Weight431.45 g/mol
Exact Mass431.10
IUPAC Namemethyl 2-[3-[(4-fluoro-2-methylsulfanylphenyl)methylcarbamoyl]-4-hydroxy-2-oxo-1,5-naphthyridin-1-yl]acetate
SMILESCOC(=O)Cn1c(=O)c(C(=O)NCc2ccc(F)cc2SC)c(O)c2ncccc21
InChIInChI=1S/C20H18FN3O5S/c1-29-15(25)10-24-13-4-3-7-22-17(13)18(26)16(20(24)28)19(27)23-9-11-5-6-12(21)8-14(11)30-2/h3-8,26H,9-10H2,1-2H3,(H,23,27)
InChIKeyOMZUWWHIRDSRDB-UHFFFAOYSA-N
XLogP2.07
TPSA110.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.45
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl 2-[3-[(4-fluoro-2-methylsulfanylphenyl)methylcarbamoyl]-4-hydroxy-2-oxo-1,5-naphthyridin-1-yl]acetate with MolForge

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Related Compounds

[3-[(4-fluoro-2-methylsulfanylphenyl)methylcarbamoyl]-4-hydroxy-2-oxo-1,5-naphthyridin-1-yl] propanoate
CID 91522789
1-[2-(dimethylamino)-2-oxoethyl]-N-[(4-fluoro-2-methylsulfonylphenyl)methyl]-4-hydroxy-2-oxo-1,5-naphthyridine-3-carboxamide
CID 54720876
1-(4-fluorophenyl)-4-hydroxy-N-[(2-methoxyphenyl)methyl]-2-oxo-1,8-naphthyridine-3-carboxamide
CID 54726984
methyl 2-[3-(4-fluorophenyl)-2-pyridin-4-ylpyrrolo[3,2-b]pyridin-1-yl]acetate
CID 25101812
7-fluoro-4-hydroxy-N-[(2-methoxy-3-pyridinyl)methyl]-12-methyl-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide
CID 151989858
N-[(4-fluorophenyl)methyl]-4-hydroxy-1-(3-methoxyphenyl)-2-oxo-1,8-naphthyridine-3-carboxamide
CID 54727072
1-[2-[ethyl(methyl)amino]-2-oxoethyl]-7-[(4-fluorophenyl)methyl]-4-hydroxy-N-(2-methoxyethyl)-2-oxo-1,5-naphthyridine-3-carboxamide
CID 69481067
4-hydroxy-1-(2-methylpropyl)-2-oxo-N-(pyridin-2-ylmethyl)quinoline-3-carboxamide
CID 54695771
7-[[2-(diethylcarbamoyl)-4-fluorophenyl]methyl]-4-hydroxy-N-(2-methoxyethyl)-1-methyl-2-oxo-1,5-naphthyridine-3-carboxamide
CID 54679164
7-[(4-fluorophenyl)methyl]-4-hydroxy-N-(2-hydroxyethyl)-1-(2-methoxyethyl)-2-oxo-1,5-naphthyridine-3-carboxamide
CID 69480387
N-[(2,5-difluorophenyl)methyl]-3-hydroxypyridine-2-carboxamide
CID 55225527
5-fluoro-2-iodo-N-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]benzamide
CID 60616344

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[(4-fluoro-2-methylsulfanylphenyl)methylcarbamoyl]-4-hydroxy-2-oxo-1,5-naphthyridin-1-yl]acetate?
The IUPAC name of methyl 2-[3-[(4-fluoro-2-methylsulfanylphenyl)methylcarbamoyl]-4-hydroxy-2-oxo-1,5-naphthyridin-1-yl]acetate (CID 58978000) is methyl 2-[3-[(4-fluoro-2-methylsulfanylphenyl)methylcarbamoyl]-4-hydroxy-2-oxo-1,5-naphthyridin-1-yl]acetate.
What is the SMILES notation for methyl 2-[3-[(4-fluoro-2-methylsulfanylphenyl)methylcarbamoyl]-4-hydroxy-2-oxo-1,5-naphthyridin-1-yl]acetate?
The canonical SMILES for methyl 2-[3-[(4-fluoro-2-methylsulfanylphenyl)methylcarbamoyl]-4-hydroxy-2-oxo-1,5-naphthyridin-1-yl]acetate is COC(=O)Cn1c(=O)c(C(=O)NCc2ccc(F)cc2SC)c(O)c2ncccc21.
What is the InChIKey of methyl 2-[3-[(4-fluoro-2-methylsulfanylphenyl)methylcarbamoyl]-4-hydroxy-2-oxo-1,5-naphthyridin-1-yl]acetate?
The InChIKey is OMZUWWHIRDSRDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN3O5S/c1-29-15(25)10-24-13-4-3-7-22-17(13)18(26)16(20(24)28)19(27)23-9-11-5-6-12(21)8-14(11)30-2/h3-8,26H,9-10H2,1-2H3,(H,23,27).
What are the key properties of methyl 2-[3-[(4-fluoro-2-methylsulfanylphenyl)methylcarbamoyl]-4-hydroxy-2-oxo-1,5-naphthyridin-1-yl]acetate?
methyl 2-[3-[(4-fluoro-2-methylsulfanylphenyl)methylcarbamoyl]-4-hydroxy-2-oxo-1,5-naphthyridin-1-yl]acetate has a molecular weight of 431.45 g/mol, XLogP of 2.07, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[(4-fluoro-2-methylsulfanylphenyl)methylcarbamoyl]-4-hydroxy-2-oxo-1,5-naphthyridin-1-yl]acetate is sourced from PubChem (CID 58978000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).