2-[[4-hydroxy-1-(2-methoxyphenyl)-6-oxopyridazine-3-carbonyl]amino]-4-methylsulfanylbutanoic acid

C17H19N3O6S — CID 108785234

IUPAC2-[[4-hydroxy-1-(2-methoxyphenyl)-6-oxopyridazine-3-carbonyl]amino]-4-methylsulfanylbutanoic acid
SMILESCOc1ccccc1-n1nc(C(=O)NC(CCSC)C(=O)O)c(O)cc1=O
InChIInChI=1S/C17H19N3O6S/c1-26-13-6-4-3-5-11(13)20-14(22)9-12(21)15(19-20)16(23)18-10(17(24)25)7-8-27-2/h3-6,9-10,21H,7-8H2,1-2H3,(H,18,23)(H,24,25)
InChIKeyBZOZEYOPHWYBOC-UHFFFAOYSA-N
MW393.42 g/mol
LogP0.88
Rot. Bonds8

About 2-[[4-hydroxy-1-(2-methoxyphenyl)-6-oxopyridazine-3-carbonyl]amino]-4-methylsulfanylbutanoic acid

2-[[4-hydroxy-1-(2-methoxyphenyl)-6-oxopyridazine-3-carbonyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 108785234) has the molecular formula C17H19N3O6S and a molecular weight of 393.42 g/mol. Its IUPAC name is 2-[[4-hydroxy-1-(2-methoxyphenyl)-6-oxopyridazine-3-carbonyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-[[4-hydroxy-1-(2-methoxyphenyl)-6-oxopyridazine-3-carbonyl]amino]-4-methylsulfanylbutanoic acid
PubChem CID108785234
Molecular FormulaC17H19N3O6S
Molecular Weight393.42 g/mol
Exact Mass393.10
IUPAC Name2-[[4-hydroxy-1-(2-methoxyphenyl)-6-oxopyridazine-3-carbonyl]amino]-4-methylsulfanylbutanoic acid
SMILESCOc1ccccc1-n1nc(C(=O)NC(CCSC)C(=O)O)c(O)cc1=O
InChIInChI=1S/C17H19N3O6S/c1-26-13-6-4-3-5-11(13)20-14(22)9-12(21)15(19-20)16(23)18-10(17(24)25)7-8-27-2/h3-6,9-10,21H,7-8H2,1-2H3,(H,18,23)(H,24,25)
InChIKeyBZOZEYOPHWYBOC-UHFFFAOYSA-N
XLogP0.88
TPSA130.75 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.42
LogP ≤ 50.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-[[4-hydroxy-1-(2-methoxyphenyl)-6-oxopyridazine-3-carbonyl]amino]-4-methylsulfanylbutanoic acid with MolForge

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Related Compounds

N-benzhydryl-4-hydroxy-1-(2-methoxyphenyl)-6-oxopyridazine-3-carboxamide
CID 108785217
4-hydroxy-1-(2-methoxyphenyl)-6-oxo-N-phenylpyridazine-3-carboxamide
CID 108798482
3-[[4-hydroxy-1-(2-methoxyphenyl)-6-oxopyridazine-3-carbonyl]amino]propanoic acid
CID 108785229
N-[1-(3,4-dimethoxyphenyl)ethyl]-4-hydroxy-1-(2-methoxyphenyl)-6-oxopyridazine-3-carboxamide
CID 108785235
ethyl 2-[[4-hydroxy-1-(2-methoxyphenyl)-6-oxopyridazine-3-carbonyl]amino]acetate
CID 108798587
4-[[4-hydroxy-1-(2-methoxyphenyl)-6-oxopyridazine-3-carbonyl]amino]benzoic acid
CID 108798433
N-[4-(diethylamino)butyl]-4-hydroxy-1-(2-methoxyphenyl)-6-oxopyridazine-3-carboxamide
CID 108785323
N-(4-bromo-2-methylphenyl)-4-hydroxy-1-(2-methoxyphenyl)-6-oxopyridazine-3-carboxamide
CID 108798420
5-hydroxy-6-(hydroxymethyl)-2-(2-methoxyphenyl)pyridazin-3-one
CID 82419462
4-hydroxy-1-(2-methoxyphenyl)-6-oxo-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyridazine-3-carboxamide
CID 108785284
4-hydroxy-1-(2-methoxyphenyl)-6-oxo-N-(5-propyl-1,3,4-thiadiazol-2-yl)pyridazine-3-carboxamide
CID 108798517
(2S)-2-[(3,4-dimethoxybenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 2190462

Frequently Asked Questions

What is the IUPAC name of 2-[[4-hydroxy-1-(2-methoxyphenyl)-6-oxopyridazine-3-carbonyl]amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of 2-[[4-hydroxy-1-(2-methoxyphenyl)-6-oxopyridazine-3-carbonyl]amino]-4-methylsulfanylbutanoic acid (CID 108785234) is 2-[[4-hydroxy-1-(2-methoxyphenyl)-6-oxopyridazine-3-carbonyl]amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for 2-[[4-hydroxy-1-(2-methoxyphenyl)-6-oxopyridazine-3-carbonyl]amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for 2-[[4-hydroxy-1-(2-methoxyphenyl)-6-oxopyridazine-3-carbonyl]amino]-4-methylsulfanylbutanoic acid is COc1ccccc1-n1nc(C(=O)NC(CCSC)C(=O)O)c(O)cc1=O.
What is the InChIKey of 2-[[4-hydroxy-1-(2-methoxyphenyl)-6-oxopyridazine-3-carbonyl]amino]-4-methylsulfanylbutanoic acid?
The InChIKey is BZOZEYOPHWYBOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O6S/c1-26-13-6-4-3-5-11(13)20-14(22)9-12(21)15(19-20)16(23)18-10(17(24)25)7-8-27-2/h3-6,9-10,21H,7-8H2,1-2H3,(H,18,23)(H,24,25).
What are the key properties of 2-[[4-hydroxy-1-(2-methoxyphenyl)-6-oxopyridazine-3-carbonyl]amino]-4-methylsulfanylbutanoic acid?
2-[[4-hydroxy-1-(2-methoxyphenyl)-6-oxopyridazine-3-carbonyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 393.42 g/mol, XLogP of 0.88, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-hydroxy-1-(2-methoxyphenyl)-6-oxopyridazine-3-carbonyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 108785234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).