(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl 1-(2,5-dimethylphenyl)-6-oxo-4,5-dihydropyridazine-3-carboxylate

C20H18N4O4S — CID 7692134

IUPAC(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl 1-(2,5-dimethylphenyl)-6-oxo-4,5-dihydropyridazine-3-carboxylate
SMILESCc1ccc(C)c(N2N=C(C(=O)OCc3nnc(-c4cccs4)o3)CCC2=O)c1
InChIInChI=1S/C20H18N4O4S/c1-12-5-6-13(2)15(10-12)24-18(25)8-7-14(23-24)20(26)27-11-17-21-22-19(28-17)16-4-3-9-29-16/h3-6,9-10H,7-8,11H2,1-2H3
InChIKeyJNJJUUIFLMECGQ-UHFFFAOYSA-N
MW410.46 g/mol
LogP3.64
Rot. Bonds5

About (5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl 1-(2,5-dimethylphenyl)-6-oxo-4,5-dihydropyridazine-3-carboxylate

(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl 1-(2,5-dimethylphenyl)-6-oxo-4,5-dihydropyridazine-3-carboxylate (PubChem CID 7692134) has the molecular formula C20H18N4O4S and a molecular weight of 410.46 g/mol. Its IUPAC name is (5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl 1-(2,5-dimethylphenyl)-6-oxo-4,5-dihydropyridazine-3-carboxylate.

Molecular Properties

Compound Name(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl 1-(2,5-dimethylphenyl)-6-oxo-4,5-dihydropyridazine-3-carboxylate
PubChem CID7692134
Molecular FormulaC20H18N4O4S
Molecular Weight410.46 g/mol
Exact Mass410.10
IUPAC Name(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl 1-(2,5-dimethylphenyl)-6-oxo-4,5-dihydropyridazine-3-carboxylate
SMILESCc1ccc(C)c(N2N=C(C(=O)OCc3nnc(-c4cccs4)o3)CCC2=O)c1
InChIInChI=1S/C20H18N4O4S/c1-12-5-6-13(2)15(10-12)24-18(25)8-7-14(23-24)20(26)27-11-17-21-22-19(28-17)16-4-3-9-29-16/h3-6,9-10H,7-8,11H2,1-2H3
InChIKeyJNJJUUIFLMECGQ-UHFFFAOYSA-N
XLogP3.64
TPSA97.89 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.46
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze (5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl 1-(2,5-dimethylphenyl)-6-oxo-4,5-dihydropyridazine-3-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 (5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl 1-(2,5-dimethylphenyl)-6-oxo-4,5-dihydropyridazine-3-carboxylate?
The IUPAC name of (5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl 1-(2,5-dimethylphenyl)-6-oxo-4,5-dihydropyridazine-3-carboxylate (CID 7692134) is (5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl 1-(2,5-dimethylphenyl)-6-oxo-4,5-dihydropyridazine-3-carboxylate.
What is the SMILES notation for (5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl 1-(2,5-dimethylphenyl)-6-oxo-4,5-dihydropyridazine-3-carboxylate?
The canonical SMILES for (5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl 1-(2,5-dimethylphenyl)-6-oxo-4,5-dihydropyridazine-3-carboxylate is Cc1ccc(C)c(N2N=C(C(=O)OCc3nnc(-c4cccs4)o3)CCC2=O)c1.
What is the InChIKey of (5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl 1-(2,5-dimethylphenyl)-6-oxo-4,5-dihydropyridazine-3-carboxylate?
The InChIKey is JNJJUUIFLMECGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O4S/c1-12-5-6-13(2)15(10-12)24-18(25)8-7-14(23-24)20(26)27-11-17-21-22-19(28-17)16-4-3-9-29-16/h3-6,9-10H,7-8,11H2,1-2H3.
What are the key properties of (5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl 1-(2,5-dimethylphenyl)-6-oxo-4,5-dihydropyridazine-3-carboxylate?
(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl 1-(2,5-dimethylphenyl)-6-oxo-4,5-dihydropyridazine-3-carboxylate has a molecular weight of 410.46 g/mol, XLogP of 3.64, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl 1-(2,5-dimethylphenyl)-6-oxo-4,5-dihydropyridazine-3-carboxylate is sourced from PubChem (CID 7692134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).