(3-methylphenyl) 3-[(5-amino-3,4-dimethylthieno[2,3-c]pyridazine-6-carbonyl)amino]azetidine-1-carboxylate

C20H21N5O3S — CID 71683155

IUPAC(3-methylphenyl) 3-[(5-amino-3,4-dimethylthieno[2,3-c]pyridazine-6-carbonyl)amino]azetidine-1-carboxylate
SMILESCc1cccc(OC(=O)N2CC(NC(=O)c3sc4nnc(C)c(C)c4c3N)C2)c1
InChIInChI=1S/C20H21N5O3S/c1-10-5-4-6-14(7-10)28-20(27)25-8-13(9-25)22-18(26)17-16(21)15-11(2)12(3)23-24-19(15)29-17/h4-7,13H,8-9,21H2,1-3H3,(H,22,26)
InChIKeyINFRTEDKLIQGEK-UHFFFAOYSA-N
MW411.49 g/mol
LogP2.81
Rot. Bonds3

About (3-methylphenyl) 3-[(5-amino-3,4-dimethylthieno[2,3-c]pyridazine-6-carbonyl)amino]azetidine-1-carboxylate

(3-methylphenyl) 3-[(5-amino-3,4-dimethylthieno[2,3-c]pyridazine-6-carbonyl)amino]azetidine-1-carboxylate (PubChem CID 71683155) has the molecular formula C20H21N5O3S and a molecular weight of 411.49 g/mol. Its IUPAC name is (3-methylphenyl) 3-[(5-amino-3,4-dimethylthieno[2,3-c]pyridazine-6-carbonyl)amino]azetidine-1-carboxylate.

Molecular Properties

Compound Name(3-methylphenyl) 3-[(5-amino-3,4-dimethylthieno[2,3-c]pyridazine-6-carbonyl)amino]azetidine-1-carboxylate
PubChem CID71683155
Molecular FormulaC20H21N5O3S
Molecular Weight411.49 g/mol
Exact Mass411.14
IUPAC Name(3-methylphenyl) 3-[(5-amino-3,4-dimethylthieno[2,3-c]pyridazine-6-carbonyl)amino]azetidine-1-carboxylate
SMILESCc1cccc(OC(=O)N2CC(NC(=O)c3sc4nnc(C)c(C)c4c3N)C2)c1
InChIInChI=1S/C20H21N5O3S/c1-10-5-4-6-14(7-10)28-20(27)25-8-13(9-25)22-18(26)17-16(21)15-11(2)12(3)23-24-19(15)29-17/h4-7,13H,8-9,21H2,1-3H3,(H,22,26)
InChIKeyINFRTEDKLIQGEK-UHFFFAOYSA-N
XLogP2.81
TPSA110.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.49
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (3-methylphenyl) 3-[(5-amino-3,4-dimethylthieno[2,3-c]pyridazine-6-carbonyl)amino]azetidine-1-carboxylate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3-methylphenyl) 3-[(5-amino-3,4-dimethylthieno[2,3-c]pyridazine-6-carbonyl)amino]azetidine-1-carboxylate?
The IUPAC name of (3-methylphenyl) 3-[(5-amino-3,4-dimethylthieno[2,3-c]pyridazine-6-carbonyl)amino]azetidine-1-carboxylate (CID 71683155) is (3-methylphenyl) 3-[(5-amino-3,4-dimethylthieno[2,3-c]pyridazine-6-carbonyl)amino]azetidine-1-carboxylate.
What is the SMILES notation for (3-methylphenyl) 3-[(5-amino-3,4-dimethylthieno[2,3-c]pyridazine-6-carbonyl)amino]azetidine-1-carboxylate?
The canonical SMILES for (3-methylphenyl) 3-[(5-amino-3,4-dimethylthieno[2,3-c]pyridazine-6-carbonyl)amino]azetidine-1-carboxylate is Cc1cccc(OC(=O)N2CC(NC(=O)c3sc4nnc(C)c(C)c4c3N)C2)c1.
What is the InChIKey of (3-methylphenyl) 3-[(5-amino-3,4-dimethylthieno[2,3-c]pyridazine-6-carbonyl)amino]azetidine-1-carboxylate?
The InChIKey is INFRTEDKLIQGEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O3S/c1-10-5-4-6-14(7-10)28-20(27)25-8-13(9-25)22-18(26)17-16(21)15-11(2)12(3)23-24-19(15)29-17/h4-7,13H,8-9,21H2,1-3H3,(H,22,26).
What are the key properties of (3-methylphenyl) 3-[(5-amino-3,4-dimethylthieno[2,3-c]pyridazine-6-carbonyl)amino]azetidine-1-carboxylate?
(3-methylphenyl) 3-[(5-amino-3,4-dimethylthieno[2,3-c]pyridazine-6-carbonyl)amino]azetidine-1-carboxylate has a molecular weight of 411.49 g/mol, XLogP of 2.81, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylphenyl) 3-[(5-amino-3,4-dimethylthieno[2,3-c]pyridazine-6-carbonyl)amino]azetidine-1-carboxylate is sourced from PubChem (CID 71683155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).