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

C20H20FN5O3S — CID 122691486

IUPAC(3-fluoro-5-methylphenyl) 3-[(5-amino-3,4-dimethylthieno[2,3-c]pyridazine-6-carbonyl)amino]azetidine-1-carboxylate
SMILESCc1cc(F)cc(OC(=O)N2CC(NC(=O)c3sc4nnc(C)c(C)c4c3N)C2)c1
InChIInChI=1S/C20H20FN5O3S/c1-9-4-12(21)6-14(5-9)29-20(28)26-7-13(8-26)23-18(27)17-16(22)15-10(2)11(3)24-25-19(15)30-17/h4-6,13H,7-8,22H2,1-3H3,(H,23,27)
InChIKeySZSVMOXOZKZRGW-UHFFFAOYSA-N
MW429.48 g/mol
LogP2.95
Rot. Bonds3

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

(3-fluoro-5-methylphenyl) 3-[(5-amino-3,4-dimethylthieno[2,3-c]pyridazine-6-carbonyl)amino]azetidine-1-carboxylate (PubChem CID 122691486) has the molecular formula C20H20FN5O3S and a molecular weight of 429.48 g/mol. Its IUPAC name is (3-fluoro-5-methylphenyl) 3-[(5-amino-3,4-dimethylthieno[2,3-c]pyridazine-6-carbonyl)amino]azetidine-1-carboxylate.

Molecular Properties

Compound Name(3-fluoro-5-methylphenyl) 3-[(5-amino-3,4-dimethylthieno[2,3-c]pyridazine-6-carbonyl)amino]azetidine-1-carboxylate
PubChem CID122691486
Molecular FormulaC20H20FN5O3S
Molecular Weight429.48 g/mol
Exact Mass429.13
IUPAC Name(3-fluoro-5-methylphenyl) 3-[(5-amino-3,4-dimethylthieno[2,3-c]pyridazine-6-carbonyl)amino]azetidine-1-carboxylate
SMILESCc1cc(F)cc(OC(=O)N2CC(NC(=O)c3sc4nnc(C)c(C)c4c3N)C2)c1
InChIInChI=1S/C20H20FN5O3S/c1-9-4-12(21)6-14(5-9)29-20(28)26-7-13(8-26)23-18(27)17-16(22)15-10(2)11(3)24-25-19(15)30-17/h4-6,13H,7-8,22H2,1-3H3,(H,23,27)
InChIKeySZSVMOXOZKZRGW-UHFFFAOYSA-N
XLogP2.95
TPSA110.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.48
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3-fluoro-5-methylphenyl) 3-[(5-amino-3,4-dimethylthieno[2,3-c]pyridazine-6-carbonyl)amino]azetidine-1-carboxylate?
The IUPAC name of (3-fluoro-5-methylphenyl) 3-[(5-amino-3,4-dimethylthieno[2,3-c]pyridazine-6-carbonyl)amino]azetidine-1-carboxylate (CID 122691486) is (3-fluoro-5-methylphenyl) 3-[(5-amino-3,4-dimethylthieno[2,3-c]pyridazine-6-carbonyl)amino]azetidine-1-carboxylate.
What is the SMILES notation for (3-fluoro-5-methylphenyl) 3-[(5-amino-3,4-dimethylthieno[2,3-c]pyridazine-6-carbonyl)amino]azetidine-1-carboxylate?
The canonical SMILES for (3-fluoro-5-methylphenyl) 3-[(5-amino-3,4-dimethylthieno[2,3-c]pyridazine-6-carbonyl)amino]azetidine-1-carboxylate is Cc1cc(F)cc(OC(=O)N2CC(NC(=O)c3sc4nnc(C)c(C)c4c3N)C2)c1.
What is the InChIKey of (3-fluoro-5-methylphenyl) 3-[(5-amino-3,4-dimethylthieno[2,3-c]pyridazine-6-carbonyl)amino]azetidine-1-carboxylate?
The InChIKey is SZSVMOXOZKZRGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN5O3S/c1-9-4-12(21)6-14(5-9)29-20(28)26-7-13(8-26)23-18(27)17-16(22)15-10(2)11(3)24-25-19(15)30-17/h4-6,13H,7-8,22H2,1-3H3,(H,23,27).
What are the key properties of (3-fluoro-5-methylphenyl) 3-[(5-amino-3,4-dimethylthieno[2,3-c]pyridazine-6-carbonyl)amino]azetidine-1-carboxylate?
(3-fluoro-5-methylphenyl) 3-[(5-amino-3,4-dimethylthieno[2,3-c]pyridazine-6-carbonyl)amino]azetidine-1-carboxylate has a molecular weight of 429.48 g/mol, XLogP of 2.95, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluoro-5-methylphenyl) 3-[(5-amino-3,4-dimethylthieno[2,3-c]pyridazine-6-carbonyl)amino]azetidine-1-carboxylate is sourced from PubChem (CID 122691486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).