1-[(E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)-3,4-dihydro-2H-quinoline-6-sulfonamide

C24H26N4O5S2 — CID 43853293

About 1-[(E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)-3,4-dihydro-2H-quinoline-6-sulfonamide

1-[(E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)-3,4-dihydro-2H-quinoline-6-sulfonamide (PubChem CID 43853293) has the molecular formula C24H26N4O5S2 and a molecular weight of 514.63 g/mol. Its IUPAC name is 1-[(E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)-3,4-dihydro-2H-quinoline-6-sulfonamide.

Molecular Properties

• Compound Name: 1-[(E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)-3,4-dihydro-2H-quinoline-6-sulfonamide
• PubChem CID: 43853293
• Molecular Formula: C24H26N4O5S2
• Molecular Weight: 514.63 g/mol
• Exact Mass: 514.13
• IUPAC Name: 1-[(E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)-3,4-dihydro-2H-quinoline-6-sulfonamide
• SMILES: CCOc1ccc(/C=C/C(=O)N2CCCc3cc(S(=O)(=O)Nc4nnc(C)s4)ccc32)cc1OC
• InChI: InChI=1S/C24H26N4O5S2/c1-4-33-21-11-7-17(14-22(21)32-3)8-12-23(29)28-13-5-6-18-15-19(9-10-20(18)28)35(30,31)27-24-26-25-16(2)34-24/h7-12,14-15H,4-6,13H2,1-3H3,(H,26,27)/b12-8+
• InChIKey: MVIJVTDITVDREI-XYOKQWHBSA-N
• XLogP: 4.05
• TPSA: 110.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.63
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)-3,4-dihydro-2H-quinoline-6-sulfonamide?

The IUPAC name of 1-[(E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)-3,4-dihydro-2H-quinoline-6-sulfonamide (CID 43853293) is 1-[(E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)-3,4-dihydro-2H-quinoline-6-sulfonamide.

What is the SMILES notation for 1-[(E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)-3,4-dihydro-2H-quinoline-6-sulfonamide?

The canonical SMILES for 1-[(E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)-3,4-dihydro-2H-quinoline-6-sulfonamide is CCOc1ccc(/C=C/C(=O)N2CCCc3cc(S(=O)(=O)Nc4nnc(C)s4)ccc32)cc1OC.

What is the InChIKey of 1-[(E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)-3,4-dihydro-2H-quinoline-6-sulfonamide?

The InChIKey is MVIJVTDITVDREI-XYOKQWHBSA-N. The full InChI is InChI=1S/C24H26N4O5S2/c1-4-33-21-11-7-17(14-22(21)32-3)8-12-23(29)28-13-5-6-18-15-19(9-10-20(18)28)35(30,31)27-24-26-25-16(2)34-24/h7-12,14-15H,4-6,13H2,1-3H3,(H,26,27)/b12-8+.

What are the key properties of 1-[(E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)-3,4-dihydro-2H-quinoline-6-sulfonamide?

1-[(E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)-3,4-dihydro-2H-quinoline-6-sulfonamide has a molecular weight of 514.63 g/mol, XLogP of 4.05, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)-3,4-dihydro-2H-quinoline-6-sulfonamide is sourced from PubChem (CID 43853293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).