2-[2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-5-(hydroxymethyl)imidazol-1-yl]-N-prop-2-enylacetamide

C20H24N4O3S — CID 41342085

About 2-[2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-5-(hydroxymethyl)imidazol-1-yl]-N-prop-2-enylacetamide

2-[2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-5-(hydroxymethyl)imidazol-1-yl]-N-prop-2-enylacetamide (PubChem CID 41342085) has the molecular formula C20H24N4O3S and a molecular weight of 400.50 g/mol. Its IUPAC name is 2-[2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-5-(hydroxymethyl)imidazol-1-yl]-N-prop-2-enylacetamide.

Molecular Properties

• Compound Name: 2-[2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-5-(hydroxymethyl)imidazol-1-yl]-N-prop-2-enylacetamide
• PubChem CID: 41342085
• Molecular Formula: C20H24N4O3S
• Molecular Weight: 400.50 g/mol
• Exact Mass: 400.16
• IUPAC Name: 2-[2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-5-(hydroxymethyl)imidazol-1-yl]-N-prop-2-enylacetamide
• SMILES: C=CCNC(=O)Cn1c(CO)cnc1SCC(=O)N1CCCc2ccccc21
• InChI: InChI=1S/C20H24N4O3S/c1-2-9-21-18(26)12-24-16(13-25)11-22-20(24)28-14-19(27)23-10-5-7-15-6-3-4-8-17(15)23/h2-4,6,8,11,25H,1,5,7,9-10,12-14H2,(H,21,26)
• InChIKey: ZFXPDXDIHODSMF-UHFFFAOYSA-N
• XLogP: 1.75
• TPSA: 87.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	400.50
LogP ≤ 5	1.75
H-Bond Donors ≤ 5	2
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 2-[2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-5-(hydroxymethyl)imidazol-1-yl]-N-prop-2-enylacetamide?

The IUPAC name of 2-[2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-5-(hydroxymethyl)imidazol-1-yl]-N-prop-2-enylacetamide (CID 41342085) is 2-[2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-5-(hydroxymethyl)imidazol-1-yl]-N-prop-2-enylacetamide.

What is the SMILES notation for 2-[2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-5-(hydroxymethyl)imidazol-1-yl]-N-prop-2-enylacetamide?

The canonical SMILES for 2-[2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-5-(hydroxymethyl)imidazol-1-yl]-N-prop-2-enylacetamide is C=CCNC(=O)Cn1c(CO)cnc1SCC(=O)N1CCCc2ccccc21.

What is the InChIKey of 2-[2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-5-(hydroxymethyl)imidazol-1-yl]-N-prop-2-enylacetamide?

The InChIKey is ZFXPDXDIHODSMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O3S/c1-2-9-21-18(26)12-24-16(13-25)11-22-20(24)28-14-19(27)23-10-5-7-15-6-3-4-8-17(15)23/h2-4,6,8,11,25H,1,5,7,9-10,12-14H2,(H,21,26).

What are the key properties of 2-[2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-5-(hydroxymethyl)imidazol-1-yl]-N-prop-2-enylacetamide?

2-[2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-5-(hydroxymethyl)imidazol-1-yl]-N-prop-2-enylacetamide has a molecular weight of 400.50 g/mol, XLogP of 1.75, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-5-(hydroxymethyl)imidazol-1-yl]-N-prop-2-enylacetamide is sourced from PubChem (CID 41342085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).