ethyl 1-(4,8-dimethylquinolin-2-yl)-5-[(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)amino]pyrazole-4-carboxylate

C23H20N6O2S2 — CID 108779006

About ethyl 1-(4,8-dimethylquinolin-2-yl)-5-[(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)amino]pyrazole-4-carboxylate

ethyl 1-(4,8-dimethylquinolin-2-yl)-5-[(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)amino]pyrazole-4-carboxylate (PubChem CID 108779006) has the molecular formula C23H20N6O2S2 and a molecular weight of 476.59 g/mol. Its IUPAC name is ethyl 1-(4,8-dimethylquinolin-2-yl)-5-[(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)amino]pyrazole-4-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-(4,8-dimethylquinolin-2-yl)-5-[(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)amino]pyrazole-4-carboxylate
• PubChem CID: 108779006
• Molecular Formula: C23H20N6O2S2
• Molecular Weight: 476.59 g/mol
• Exact Mass: 476.11
• IUPAC Name: ethyl 1-(4,8-dimethylquinolin-2-yl)-5-[(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)amino]pyrazole-4-carboxylate
• SMILES: CCOC(=O)c1cnn(-c2cc(C)c3cccc(C)c3n2)c1Nc1nnc(-c2cccs2)s1
• InChI: InChI=1S/C23H20N6O2S2/c1-4-31-22(30)16-12-24-29(18-11-14(3)15-8-5-7-13(2)19(15)25-18)20(16)26-23-28-27-21(33-23)17-9-6-10-32-17/h5-12H,4H2,1-3H3,(H,26,28)
• InChIKey: WCMRQJLPJNIHHM-UHFFFAOYSA-N
• XLogP: 5.54
• TPSA: 94.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.59
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(4,8-dimethylquinolin-2-yl)-5-[(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)amino]pyrazole-4-carboxylate?

The IUPAC name of ethyl 1-(4,8-dimethylquinolin-2-yl)-5-[(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)amino]pyrazole-4-carboxylate (CID 108779006) is ethyl 1-(4,8-dimethylquinolin-2-yl)-5-[(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)amino]pyrazole-4-carboxylate.

What is the SMILES notation for ethyl 1-(4,8-dimethylquinolin-2-yl)-5-[(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)amino]pyrazole-4-carboxylate?

The canonical SMILES for ethyl 1-(4,8-dimethylquinolin-2-yl)-5-[(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)amino]pyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2cc(C)c3cccc(C)c3n2)c1Nc1nnc(-c2cccs2)s1.

What is the InChIKey of ethyl 1-(4,8-dimethylquinolin-2-yl)-5-[(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)amino]pyrazole-4-carboxylate?

The InChIKey is WCMRQJLPJNIHHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N6O2S2/c1-4-31-22(30)16-12-24-29(18-11-14(3)15-8-5-7-13(2)19(15)25-18)20(16)26-23-28-27-21(33-23)17-9-6-10-32-17/h5-12H,4H2,1-3H3,(H,26,28).

What are the key properties of ethyl 1-(4,8-dimethylquinolin-2-yl)-5-[(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)amino]pyrazole-4-carboxylate?

ethyl 1-(4,8-dimethylquinolin-2-yl)-5-[(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)amino]pyrazole-4-carboxylate has a molecular weight of 476.59 g/mol, XLogP of 5.54, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-(4,8-dimethylquinolin-2-yl)-5-[(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)amino]pyrazole-4-carboxylate is sourced from PubChem (CID 108779006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).