2-[[3-[(3,4-dimethyl-6-oxo-1H-pyridazine-5-carbonyl)amino]phenyl]methylsulfanyl]acetic acid

C16H17N3O4S — CID 119240638

IUPAC2-[[3-[(3,4-dimethyl-6-oxo-1H-pyridazine-5-carbonyl)amino]phenyl]methylsulfanyl]acetic acid
SMILESCc1n[nH]c(=O)c(C(=O)Nc2cccc(CSCC(=O)O)c2)c1C
InChIInChI=1S/C16H17N3O4S/c1-9-10(2)18-19-16(23)14(9)15(22)17-12-5-3-4-11(6-12)7-24-8-13(20)21/h3-6H,7-8H2,1-2H3,(H,17,22)(H,19,23)(H,20,21)
InChIKeyKSWXNUDNPQFOOK-UHFFFAOYSA-N
MW347.40 g/mol
LogP1.96
Rot. Bonds6

About 2-[[3-[(3,4-dimethyl-6-oxo-1H-pyridazine-5-carbonyl)amino]phenyl]methylsulfanyl]acetic acid

2-[[3-[(3,4-dimethyl-6-oxo-1H-pyridazine-5-carbonyl)amino]phenyl]methylsulfanyl]acetic acid (PubChem CID 119240638) has the molecular formula C16H17N3O4S and a molecular weight of 347.40 g/mol. Its IUPAC name is 2-[[3-[(3,4-dimethyl-6-oxo-1H-pyridazine-5-carbonyl)amino]phenyl]methylsulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[3-[(3,4-dimethyl-6-oxo-1H-pyridazine-5-carbonyl)amino]phenyl]methylsulfanyl]acetic acid
PubChem CID119240638
Molecular FormulaC16H17N3O4S
Molecular Weight347.40 g/mol
Exact Mass347.09
IUPAC Name2-[[3-[(3,4-dimethyl-6-oxo-1H-pyridazine-5-carbonyl)amino]phenyl]methylsulfanyl]acetic acid
SMILESCc1n[nH]c(=O)c(C(=O)Nc2cccc(CSCC(=O)O)c2)c1C
InChIInChI=1S/C16H17N3O4S/c1-9-10(2)18-19-16(23)14(9)15(22)17-12-5-3-4-11(6-12)7-24-8-13(20)21/h3-6H,7-8H2,1-2H3,(H,17,22)(H,19,23)(H,20,21)
InChIKeyKSWXNUDNPQFOOK-UHFFFAOYSA-N
XLogP1.96
TPSA112.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.40
LogP ≤ 51.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-[[3-[(3,4-dimethyl-6-oxo-1H-pyridazine-5-carbonyl)amino]phenyl]methylsulfanyl]acetic acid with MolForge

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Related Compounds

2-[[3-[(5-cyclopropyl-1H-pyrazole-3-carbonyl)amino]phenyl]methylsulfanyl]acetic acid
CID 119240713
2-[[3-[(6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carbonyl)amino]phenyl]methylsulfanyl]acetic acid
CID 120526302
2-[[3-[[2-[(2-acetamidoacetyl)amino]acetyl]amino]phenyl]methylsulfanyl]acetic acid
CID 119240884
2-[[3-[(3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carbonyl)amino]phenyl]methylsulfanyl]acetic acid
CID 119240889
2-[[3-[(1-methylcyclobutanecarbonyl)amino]phenyl]methylsulfanyl]acetic acid
CID 120526278
2-[[3-[(2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl)amino]phenyl]methylsulfanyl]acetic acid
CID 119240871
2-[[3-[3-[(2-phenylacetyl)amino]propanoylamino]phenyl]methylsulfanyl]acetic acid
CID 119240599
2-[[3-[(3-methoxy-2-methylpropanoyl)amino]phenyl]methylsulfanyl]acetic acid
CID 119240630
2-[[3-[[2-[methyl(methylsulfonyl)amino]acetyl]amino]phenyl]methylsulfanyl]acetic acid
CID 119240518
methyl 2-[[3-[[5-methyl-1-(6-oxo-1H-pyridazin-3-yl)pyrazole-4-carbonyl]amino]phenyl]methylsulfanyl]acetate
CID 138046051
2-[3-[(1,3,5-trimethylpyrazole-4-carbonyl)amino]phenyl]acetic acid
CID 65345706
2-[[3-[2-(oxan-4-yl)propanoylamino]phenyl]methylsulfanyl]acetic acid
CID 120687584

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[(3,4-dimethyl-6-oxo-1H-pyridazine-5-carbonyl)amino]phenyl]methylsulfanyl]acetic acid?
The IUPAC name of 2-[[3-[(3,4-dimethyl-6-oxo-1H-pyridazine-5-carbonyl)amino]phenyl]methylsulfanyl]acetic acid (CID 119240638) is 2-[[3-[(3,4-dimethyl-6-oxo-1H-pyridazine-5-carbonyl)amino]phenyl]methylsulfanyl]acetic acid.
What is the SMILES notation for 2-[[3-[(3,4-dimethyl-6-oxo-1H-pyridazine-5-carbonyl)amino]phenyl]methylsulfanyl]acetic acid?
The canonical SMILES for 2-[[3-[(3,4-dimethyl-6-oxo-1H-pyridazine-5-carbonyl)amino]phenyl]methylsulfanyl]acetic acid is Cc1n[nH]c(=O)c(C(=O)Nc2cccc(CSCC(=O)O)c2)c1C.
What is the InChIKey of 2-[[3-[(3,4-dimethyl-6-oxo-1H-pyridazine-5-carbonyl)amino]phenyl]methylsulfanyl]acetic acid?
The InChIKey is KSWXNUDNPQFOOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O4S/c1-9-10(2)18-19-16(23)14(9)15(22)17-12-5-3-4-11(6-12)7-24-8-13(20)21/h3-6H,7-8H2,1-2H3,(H,17,22)(H,19,23)(H,20,21).
What are the key properties of 2-[[3-[(3,4-dimethyl-6-oxo-1H-pyridazine-5-carbonyl)amino]phenyl]methylsulfanyl]acetic acid?
2-[[3-[(3,4-dimethyl-6-oxo-1H-pyridazine-5-carbonyl)amino]phenyl]methylsulfanyl]acetic acid has a molecular weight of 347.40 g/mol, XLogP of 1.96, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[(3,4-dimethyl-6-oxo-1H-pyridazine-5-carbonyl)amino]phenyl]methylsulfanyl]acetic acid is sourced from PubChem (CID 119240638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).