1-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethanone

C18H22N4O2S — CID 36540944

About 1-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethanone

1-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethanone (PubChem CID 36540944) has the molecular formula C18H22N4O2S and a molecular weight of 358.47 g/mol. Its IUPAC name is 1-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethanone.

Molecular Properties

• Compound Name: 1-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
• PubChem CID: 36540944
• Molecular Formula: C18H22N4O2S
• Molecular Weight: 358.47 g/mol
• Exact Mass: 358.15
• IUPAC Name: 1-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
• SMILES: C=CCn1c(C)nnc1SCC(=O)N1CCCc2cc(OC)ccc21
• InChI: InChI=1S/C18H22N4O2S/c1-4-9-21-13(2)19-20-18(21)25-12-17(23)22-10-5-6-14-11-15(24-3)7-8-16(14)22/h4,7-8,11H,1,5-6,9-10,12H2,2-3H3
• InChIKey: QRYNRBNEQVEBMJ-UHFFFAOYSA-N
• XLogP: 2.85
• TPSA: 60.25 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	358.47
LogP ≤ 5	2.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethanone?

The IUPAC name of 1-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethanone (CID 36540944) is 1-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethanone.

What is the SMILES notation for 1-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethanone?

The canonical SMILES for 1-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethanone is C=CCn1c(C)nnc1SCC(=O)N1CCCc2cc(OC)ccc21.

What is the InChIKey of 1-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethanone?

The InChIKey is QRYNRBNEQVEBMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O2S/c1-4-9-21-13(2)19-20-18(21)25-12-17(23)22-10-5-6-14-11-15(24-3)7-8-16(14)22/h4,7-8,11H,1,5-6,9-10,12H2,2-3H3.

What are the key properties of 1-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethanone?

1-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethanone has a molecular weight of 358.47 g/mol, XLogP of 2.85, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethanone is sourced from PubChem (CID 36540944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).