2-[2-[(2,5,6-trimethyl-3-oxopyridazine-4-carbonyl)amino]ethylsulfanyl]acetic acid

C12H17N3O4S — CID 120526397

IUPAC2-[2-[(2,5,6-trimethyl-3-oxopyridazine-4-carbonyl)amino]ethylsulfanyl]acetic acid
SMILESCc1nn(C)c(=O)c(C(=O)NCCSCC(=O)O)c1C
InChIInChI=1S/C12H17N3O4S/c1-7-8(2)14-15(3)12(19)10(7)11(18)13-4-5-20-6-9(16)17/h4-6H2,1-3H3,(H,13,18)(H,16,17)
InChIKeyMOFXBAKOXHHSBS-UHFFFAOYSA-N
MW299.35 g/mol
LogP-0.06
Rot. Bonds6

About 2-[2-[(2,5,6-trimethyl-3-oxopyridazine-4-carbonyl)amino]ethylsulfanyl]acetic acid

2-[2-[(2,5,6-trimethyl-3-oxopyridazine-4-carbonyl)amino]ethylsulfanyl]acetic acid (PubChem CID 120526397) has the molecular formula C12H17N3O4S and a molecular weight of 299.35 g/mol. Its IUPAC name is 2-[2-[(2,5,6-trimethyl-3-oxopyridazine-4-carbonyl)amino]ethylsulfanyl]acetic acid.

Molecular Properties

Compound Name2-[2-[(2,5,6-trimethyl-3-oxopyridazine-4-carbonyl)amino]ethylsulfanyl]acetic acid
PubChem CID120526397
Molecular FormulaC12H17N3O4S
Molecular Weight299.35 g/mol
Exact Mass299.09
IUPAC Name2-[2-[(2,5,6-trimethyl-3-oxopyridazine-4-carbonyl)amino]ethylsulfanyl]acetic acid
SMILESCc1nn(C)c(=O)c(C(=O)NCCSCC(=O)O)c1C
InChIInChI=1S/C12H17N3O4S/c1-7-8(2)14-15(3)12(19)10(7)11(18)13-4-5-20-6-9(16)17/h4-6H2,1-3H3,(H,13,18)(H,16,17)
InChIKeyMOFXBAKOXHHSBS-UHFFFAOYSA-N
XLogP-0.06
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 5-0.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[2-[(2,5,6-trimethyl-3-oxopyridazine-4-carbonyl)amino]ethylsulfanyl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-benzyl-2,5,6-trimethyl-3-oxopyridazine-4-carboxamide
CID 130158705
2-[2-[(2,5-dimethylpyrazole-3-carbonyl)amino]ethylsulfanyl]acetic acid
CID 119242434
N-(2,3-dihydroxy-2-methylpropyl)-2,5,6-trimethyl-3-oxopyridazine-4-carboxamide
CID 66169014
(2R)-2-[(2,5,6-trimethyl-3-oxopyridazine-4-carbonyl)amino]propanoic acid
CID 54990991
2-[(2,5,6-trimethyl-3-oxopyridazine-4-carbonyl)amino]propanoic acid
CID 43355324
4-methyl-4-[(2,5,6-trimethyl-3-oxopyridazine-4-carbonyl)amino]pentanoic acid
CID 62044160
2,5,6-trimethyl-3-oxo-N-(3,3,3-trifluoro-2-hydroxypropyl)pyridazine-4-carboxamide
CID 103874335
(2R)-3-hydroxy-2-[(2,5,6-trimethyl-3-oxopyridazine-4-carbonyl)amino]propanoic acid
CID 80749718
N-(2-hydroxy-2-methylpentyl)-2,5,6-trimethyl-3-oxopyridazine-4-carboxamide
CID 103874312
N-[[1-(2-hydroxyethyl)cyclopropyl]methyl]-2,5,6-trimethyl-3-oxopyridazine-4-carboxamide
CID 114751386
2-[tert-butyl-(2,5,6-trimethyl-3-oxopyridazine-4-carbonyl)amino]acetic acid
CID 79262253
2-[2-[(2,4-dimethylpyrimidine-5-carbonyl)amino]ethylsulfanyl]acetic acid
CID 120526606

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2,5,6-trimethyl-3-oxopyridazine-4-carbonyl)amino]ethylsulfanyl]acetic acid?
The IUPAC name of 2-[2-[(2,5,6-trimethyl-3-oxopyridazine-4-carbonyl)amino]ethylsulfanyl]acetic acid (CID 120526397) is 2-[2-[(2,5,6-trimethyl-3-oxopyridazine-4-carbonyl)amino]ethylsulfanyl]acetic acid.
What is the SMILES notation for 2-[2-[(2,5,6-trimethyl-3-oxopyridazine-4-carbonyl)amino]ethylsulfanyl]acetic acid?
The canonical SMILES for 2-[2-[(2,5,6-trimethyl-3-oxopyridazine-4-carbonyl)amino]ethylsulfanyl]acetic acid is Cc1nn(C)c(=O)c(C(=O)NCCSCC(=O)O)c1C.
What is the InChIKey of 2-[2-[(2,5,6-trimethyl-3-oxopyridazine-4-carbonyl)amino]ethylsulfanyl]acetic acid?
The InChIKey is MOFXBAKOXHHSBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O4S/c1-7-8(2)14-15(3)12(19)10(7)11(18)13-4-5-20-6-9(16)17/h4-6H2,1-3H3,(H,13,18)(H,16,17).
What are the key properties of 2-[2-[(2,5,6-trimethyl-3-oxopyridazine-4-carbonyl)amino]ethylsulfanyl]acetic acid?
2-[2-[(2,5,6-trimethyl-3-oxopyridazine-4-carbonyl)amino]ethylsulfanyl]acetic acid has a molecular weight of 299.35 g/mol, XLogP of -0.06, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2,5,6-trimethyl-3-oxopyridazine-4-carbonyl)amino]ethylsulfanyl]acetic acid is sourced from PubChem (CID 120526397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).