2-[[2-[3-(4-fluoro-2-methoxyphenyl)-6-oxopyridazin-1-yl]acetyl]amino]-4-methylsulfanylbutanoic acid

C18H20FN3O5S — CID 53369569

IUPAC2-[[2-[3-(4-fluoro-2-methoxyphenyl)-6-oxopyridazin-1-yl]acetyl]amino]-4-methylsulfanylbutanoic acid
SMILESCOc1cc(F)ccc1-c1ccc(=O)n(CC(=O)NC(CCSC)C(=O)O)n1
InChIInChI=1S/C18H20FN3O5S/c1-27-15-9-11(19)3-4-12(15)13-5-6-17(24)22(21-13)10-16(23)20-14(18(25)26)7-8-28-2/h3-6,9,14H,7-8,10H2,1-2H3,(H,20,23)(H,25,26)
InChIKeyXMBVHHGMZNGXHP-UHFFFAOYSA-N
MW409.44 g/mol
LogP1.38
Rot. Bonds9

About 2-[[2-[3-(4-fluoro-2-methoxyphenyl)-6-oxopyridazin-1-yl]acetyl]amino]-4-methylsulfanylbutanoic acid

2-[[2-[3-(4-fluoro-2-methoxyphenyl)-6-oxopyridazin-1-yl]acetyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 53369569) has the molecular formula C18H20FN3O5S and a molecular weight of 409.44 g/mol. Its IUPAC name is 2-[[2-[3-(4-fluoro-2-methoxyphenyl)-6-oxopyridazin-1-yl]acetyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-[[2-[3-(4-fluoro-2-methoxyphenyl)-6-oxopyridazin-1-yl]acetyl]amino]-4-methylsulfanylbutanoic acid
PubChem CID53369569
Molecular FormulaC18H20FN3O5S
Molecular Weight409.44 g/mol
Exact Mass409.11
IUPAC Name2-[[2-[3-(4-fluoro-2-methoxyphenyl)-6-oxopyridazin-1-yl]acetyl]amino]-4-methylsulfanylbutanoic acid
SMILESCOc1cc(F)ccc1-c1ccc(=O)n(CC(=O)NC(CCSC)C(=O)O)n1
InChIInChI=1S/C18H20FN3O5S/c1-27-15-9-11(19)3-4-12(15)13-5-6-17(24)22(21-13)10-16(23)20-14(18(25)26)7-8-28-2/h3-6,9,14H,7-8,10H2,1-2H3,(H,20,23)(H,25,26)
InChIKeyXMBVHHGMZNGXHP-UHFFFAOYSA-N
XLogP1.38
TPSA110.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.44
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[[2-[3-(4-fluoro-2-methoxyphenyl)-6-oxopyridazin-1-yl]acetyl]amino]-4-methylsulfanylbutanoic acid with MolForge

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Related Compounds

2-[[2-[3-(4-fluoro-2-methoxyphenyl)-6-oxopyridazin-1-yl]acetyl]amino]-2-phenylacetic acid
CID 53370931
2-[3-(4-fluoro-2-methoxyphenyl)-6-oxopyridazin-1-yl]-N-(2-methylpropyl)acetamide
CID 51044081
4-[[2-[3-(4-fluoro-2-methoxyphenyl)-6-oxopyridazin-1-yl]acetyl]amino]butanoic acid
CID 51054302
2-[3-(4-fluoro-2-methoxyphenyl)-6-oxopyridazin-1-yl]-N-(3,4,5-trifluorophenyl)acetamide
CID 51054144
(2S)-4-methylsulfanyl-2-[[2-(6-oxo-3-phenylpyridazin-1-yl)acetyl]amino]butanoic acid
CID 51048855
2-[3-(4-fluoro-2-methoxyphenyl)-6-oxopyridazin-1-yl]-N-(3-methoxypropyl)acetamide
CID 51044819
2-[3-(4-fluoro-2-methoxyphenyl)-6-oxopyridazin-1-yl]-N-(4-propan-2-ylphenyl)acetamide
CID 51054764
(2R)-2-[[2-[3-(4-bromophenyl)-6-oxopyridazin-1-yl]acetyl]amino]-4-methylsulfanylbutanoic acid
CID 95395343
N-(2,4-dichlorophenyl)-2-[3-(4-fluoro-2-methoxyphenyl)-6-oxopyridazin-1-yl]acetamide
CID 51054773
2-[2-(azepan-1-yl)-2-oxoethyl]-6-(4-fluoro-2-methoxyphenyl)pyridazin-3-one
CID 52901384
(2R)-2-[(4-fluoro-2-methoxyphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 104910096
6-(4-fluoro-2-methoxyphenyl)-2-(2-oxo-2-thiomorpholin-4-ylethyl)pyridazin-3-one
CID 51049092

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[3-(4-fluoro-2-methoxyphenyl)-6-oxopyridazin-1-yl]acetyl]amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of 2-[[2-[3-(4-fluoro-2-methoxyphenyl)-6-oxopyridazin-1-yl]acetyl]amino]-4-methylsulfanylbutanoic acid (CID 53369569) is 2-[[2-[3-(4-fluoro-2-methoxyphenyl)-6-oxopyridazin-1-yl]acetyl]amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for 2-[[2-[3-(4-fluoro-2-methoxyphenyl)-6-oxopyridazin-1-yl]acetyl]amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for 2-[[2-[3-(4-fluoro-2-methoxyphenyl)-6-oxopyridazin-1-yl]acetyl]amino]-4-methylsulfanylbutanoic acid is COc1cc(F)ccc1-c1ccc(=O)n(CC(=O)NC(CCSC)C(=O)O)n1.
What is the InChIKey of 2-[[2-[3-(4-fluoro-2-methoxyphenyl)-6-oxopyridazin-1-yl]acetyl]amino]-4-methylsulfanylbutanoic acid?
The InChIKey is XMBVHHGMZNGXHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FN3O5S/c1-27-15-9-11(19)3-4-12(15)13-5-6-17(24)22(21-13)10-16(23)20-14(18(25)26)7-8-28-2/h3-6,9,14H,7-8,10H2,1-2H3,(H,20,23)(H,25,26).
What are the key properties of 2-[[2-[3-(4-fluoro-2-methoxyphenyl)-6-oxopyridazin-1-yl]acetyl]amino]-4-methylsulfanylbutanoic acid?
2-[[2-[3-(4-fluoro-2-methoxyphenyl)-6-oxopyridazin-1-yl]acetyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 409.44 g/mol, XLogP of 1.38, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[3-(4-fluoro-2-methoxyphenyl)-6-oxopyridazin-1-yl]acetyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 53369569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).