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

C20H18FN3O5S — CID 91522789

IUPAC[3-[(4-fluoro-2-methylsulfanylphenyl)methylcarbamoyl]-4-hydroxy-2-oxo-1,5-naphthyridin-1-yl] propanoate
SMILESCCC(=O)On1c(=O)c(C(=O)NCc2ccc(F)cc2SC)c(O)c2ncccc21
InChIInChI=1S/C20H18FN3O5S/c1-3-15(25)29-24-13-5-4-8-22-17(13)18(26)16(20(24)28)19(27)23-10-11-6-7-12(21)9-14(11)30-2/h4-9,26H,3,10H2,1-2H3,(H,23,27)
InChIKeyCHJROLGSJAZDJS-UHFFFAOYSA-N
MW431.45 g/mol
LogP2.26
Rot. Bonds6

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

[3-[(4-fluoro-2-methylsulfanylphenyl)methylcarbamoyl]-4-hydroxy-2-oxo-1,5-naphthyridin-1-yl] propanoate (PubChem CID 91522789) has the molecular formula C20H18FN3O5S and a molecular weight of 431.45 g/mol. Its IUPAC name is [3-[(4-fluoro-2-methylsulfanylphenyl)methylcarbamoyl]-4-hydroxy-2-oxo-1,5-naphthyridin-1-yl] propanoate.

Molecular Properties

Compound Name[3-[(4-fluoro-2-methylsulfanylphenyl)methylcarbamoyl]-4-hydroxy-2-oxo-1,5-naphthyridin-1-yl] propanoate
PubChem CID91522789
Molecular FormulaC20H18FN3O5S
Molecular Weight431.45 g/mol
Exact Mass431.10
IUPAC Name[3-[(4-fluoro-2-methylsulfanylphenyl)methylcarbamoyl]-4-hydroxy-2-oxo-1,5-naphthyridin-1-yl] propanoate
SMILESCCC(=O)On1c(=O)c(C(=O)NCc2ccc(F)cc2SC)c(O)c2ncccc21
InChIInChI=1S/C20H18FN3O5S/c1-3-15(25)29-24-13-5-4-8-22-17(13)18(26)16(20(24)28)19(27)23-10-11-6-7-12(21)9-14(11)30-2/h4-9,26H,3,10H2,1-2H3,(H,23,27)
InChIKeyCHJROLGSJAZDJS-UHFFFAOYSA-N
XLogP2.26
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 ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

methyl 2-[3-[(4-fluoro-2-methylsulfanylphenyl)methylcarbamoyl]-4-hydroxy-2-oxo-1,5-naphthyridin-1-yl]acetate
CID 58978000
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
N-[(2,5-difluorophenyl)methyl]-3-hydroxypyridine-2-carboxamide
CID 55225527
7-[(4-fluoro-2-phenylmethoxyphenyl)methyl]-4-hydroxy-N-(methoxymethyl)-1-methyl-2-oxo-1,5-naphthyridine-3-carboxamide
CID 54679117
N-[(4-fluorophenyl)methyl]-4-hydroxy-1-(3-methoxyphenyl)-2-oxo-1,8-naphthyridine-3-carboxamide
CID 54727072
7-[[2-(diethylcarbamoyl)-4-fluorophenyl]methyl]-4-hydroxy-N-(2-methoxyethyl)-1-methyl-2-oxo-1,5-naphthyridine-3-carboxamide
CID 54679164
4-hydroxy-1-(2-methylpropyl)-2-oxo-N-(pyridin-2-ylmethyl)quinoline-3-carboxamide
CID 54695771
N-[(4-fluorophenyl)methyl]-1-methyl-4-selanylidenepyrido[3,2-c]pyridazine-3-carboxamide
CID 53483026
N-[(2,4-difluorophenyl)methyl]-2-(methylamino)pyridine-3-carboxamide
CID 62229094
N-[(4-fluorophenyl)methyl]-4-hydroxy-1-methyl-2-oxoquinoline-3-carboxamide
CID 54697635
N-benzyl-1-(3-fluorophenyl)-4-hydroxy-2-oxo-1,8-naphthyridine-3-carboxamide
CID 54727044

Frequently Asked Questions

What is the IUPAC name of [3-[(4-fluoro-2-methylsulfanylphenyl)methylcarbamoyl]-4-hydroxy-2-oxo-1,5-naphthyridin-1-yl] propanoate?
The IUPAC name of [3-[(4-fluoro-2-methylsulfanylphenyl)methylcarbamoyl]-4-hydroxy-2-oxo-1,5-naphthyridin-1-yl] propanoate (CID 91522789) is [3-[(4-fluoro-2-methylsulfanylphenyl)methylcarbamoyl]-4-hydroxy-2-oxo-1,5-naphthyridin-1-yl] propanoate.
What is the SMILES notation for [3-[(4-fluoro-2-methylsulfanylphenyl)methylcarbamoyl]-4-hydroxy-2-oxo-1,5-naphthyridin-1-yl] propanoate?
The canonical SMILES for [3-[(4-fluoro-2-methylsulfanylphenyl)methylcarbamoyl]-4-hydroxy-2-oxo-1,5-naphthyridin-1-yl] propanoate is CCC(=O)On1c(=O)c(C(=O)NCc2ccc(F)cc2SC)c(O)c2ncccc21.
What is the InChIKey of [3-[(4-fluoro-2-methylsulfanylphenyl)methylcarbamoyl]-4-hydroxy-2-oxo-1,5-naphthyridin-1-yl] propanoate?
The InChIKey is CHJROLGSJAZDJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN3O5S/c1-3-15(25)29-24-13-5-4-8-22-17(13)18(26)16(20(24)28)19(27)23-10-11-6-7-12(21)9-14(11)30-2/h4-9,26H,3,10H2,1-2H3,(H,23,27).
What are the key properties of [3-[(4-fluoro-2-methylsulfanylphenyl)methylcarbamoyl]-4-hydroxy-2-oxo-1,5-naphthyridin-1-yl] propanoate?
[3-[(4-fluoro-2-methylsulfanylphenyl)methylcarbamoyl]-4-hydroxy-2-oxo-1,5-naphthyridin-1-yl] propanoate has a molecular weight of 431.45 g/mol, XLogP of 2.26, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(4-fluoro-2-methylsulfanylphenyl)methylcarbamoyl]-4-hydroxy-2-oxo-1,5-naphthyridin-1-yl] propanoate is sourced from PubChem (CID 91522789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).