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

C22H24N4O4S2 — CID 29403720

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

2-[[5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)ethanone (PubChem CID 29403720) has the molecular formula C22H24N4O4S2 and a molecular weight of 472.59 g/mol. Its IUPAC name is 2-[[5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)ethanone.

Molecular Properties

• Compound Name: 2-[[5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)ethanone
• PubChem CID: 29403720
• Molecular Formula: C22H24N4O4S2
• Molecular Weight: 472.59 g/mol
• Exact Mass: 472.12
• IUPAC Name: 2-[[5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)ethanone
• SMILES: C=CCn1c(SCC(=O)c2ccc3c(c2)CCCN3S(C)(=O)=O)nnc1-c1ccoc1C
• InChI: InChI=1S/C22H24N4O4S2/c1-4-10-25-21(18-9-12-30-15(18)2)23-24-22(25)31-14-20(27)17-7-8-19-16(13-17)6-5-11-26(19)32(3,28)29/h4,7-9,12-13H,1,5-6,10-11,14H2,2-3H3
• InChIKey: XHAYANRORORRFT-UHFFFAOYSA-N
• XLogP: 3.72
• TPSA: 98.30 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	472.59
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[[5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)ethanone (CID 29403720) is 2-[[5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)ethanone.

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

The canonical SMILES for 2-[[5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)ethanone is C=CCn1c(SCC(=O)c2ccc3c(c2)CCCN3S(C)(=O)=O)nnc1-c1ccoc1C.

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

The InChIKey is XHAYANRORORRFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O4S2/c1-4-10-25-21(18-9-12-30-15(18)2)23-24-22(25)31-14-20(27)17-7-8-19-16(13-17)6-5-11-26(19)32(3,28)29/h4,7-9,12-13H,1,5-6,10-11,14H2,2-3H3.

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

2-[[5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)ethanone has a molecular weight of 472.59 g/mol, XLogP of 3.72, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)ethanone is sourced from PubChem (CID 29403720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).