2-(2,4-dimethoxyphenyl)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)quinoline-4-carboxamide

C22H20N4O3S2 — CID 2930945

About 2-(2,4-dimethoxyphenyl)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)quinoline-4-carboxamide

2-(2,4-dimethoxyphenyl)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)quinoline-4-carboxamide (PubChem CID 2930945) has the molecular formula C22H20N4O3S2 and a molecular weight of 452.56 g/mol. Its IUPAC name is 2-(2,4-dimethoxyphenyl)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)quinoline-4-carboxamide.

Molecular Properties

• Compound Name: 2-(2,4-dimethoxyphenyl)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)quinoline-4-carboxamide
• PubChem CID: 2930945
• Molecular Formula: C22H20N4O3S2
• Molecular Weight: 452.56 g/mol
• Exact Mass: 452.10
• IUPAC Name: 2-(2,4-dimethoxyphenyl)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)quinoline-4-carboxamide
• SMILES: CCSc1nnc(NC(=O)c2cc(-c3ccc(OC)cc3OC)nc3ccccc23)s1
• InChI: InChI=1S/C22H20N4O3S2/c1-4-30-22-26-25-21(31-22)24-20(27)16-12-18(23-17-8-6-5-7-14(16)17)15-10-9-13(28-2)11-19(15)29-3/h5-12H,4H2,1-3H3,(H,24,25,27)
• InChIKey: DNCFAMFJTLKRDK-UHFFFAOYSA-N
• XLogP: 5.13
• TPSA: 86.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	452.56
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dimethoxyphenyl)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)quinoline-4-carboxamide?

The IUPAC name of 2-(2,4-dimethoxyphenyl)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)quinoline-4-carboxamide (CID 2930945) is 2-(2,4-dimethoxyphenyl)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)quinoline-4-carboxamide.

What is the SMILES notation for 2-(2,4-dimethoxyphenyl)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)quinoline-4-carboxamide?

The canonical SMILES for 2-(2,4-dimethoxyphenyl)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)quinoline-4-carboxamide is CCSc1nnc(NC(=O)c2cc(-c3ccc(OC)cc3OC)nc3ccccc23)s1.

What is the InChIKey of 2-(2,4-dimethoxyphenyl)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)quinoline-4-carboxamide?

The InChIKey is DNCFAMFJTLKRDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O3S2/c1-4-30-22-26-25-21(31-22)24-20(27)16-12-18(23-17-8-6-5-7-14(16)17)15-10-9-13(28-2)11-19(15)29-3/h5-12H,4H2,1-3H3,(H,24,25,27).

What are the key properties of 2-(2,4-dimethoxyphenyl)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)quinoline-4-carboxamide?

2-(2,4-dimethoxyphenyl)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)quinoline-4-carboxamide has a molecular weight of 452.56 g/mol, XLogP of 5.13, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,4-dimethoxyphenyl)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)quinoline-4-carboxamide is sourced from PubChem (CID 2930945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).