N-[(3R)-1,1-dioxothiolan-3-yl]-2-[[5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide

C22H24N4O4S2 — CID 41214566

About N-[(3R)-1,1-dioxothiolan-3-yl]-2-[[5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide

N-[(3R)-1,1-dioxothiolan-3-yl]-2-[[5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide (PubChem CID 41214566) has the molecular formula C22H24N4O4S2 and a molecular weight of 472.59 g/mol. Its IUPAC name is N-[(3R)-1,1-dioxothiolan-3-yl]-2-[[5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide.

Molecular Properties

• Compound Name: N-[(3R)-1,1-dioxothiolan-3-yl]-2-[[5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
• PubChem CID: 41214566
• Molecular Formula: C22H24N4O4S2
• Molecular Weight: 472.59 g/mol
• Exact Mass: 472.12
• IUPAC Name: N-[(3R)-1,1-dioxothiolan-3-yl]-2-[[5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
• SMILES: C=CCn1c(SCC(=O)N(c2ccccc2)[C@@H]2CCS(=O)(=O)C2)nnc1-c1ccoc1C
• InChI: InChI=1S/C22H24N4O4S2/c1-3-11-25-21(19-9-12-30-16(19)2)23-24-22(25)31-14-20(27)26(17-7-5-4-6-8-17)18-10-13-32(28,29)15-18/h3-9,12,18H,1,10-11,13-15H2,2H3/t18-/m1/s1
• InChIKey: DRNRWJWPXHOYPK-GOSISDBHSA-N
• XLogP: 3.34
• 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	3.34
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 N-[(3R)-1,1-dioxothiolan-3-yl]-2-[[5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide?

The IUPAC name of N-[(3R)-1,1-dioxothiolan-3-yl]-2-[[5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide (CID 41214566) is N-[(3R)-1,1-dioxothiolan-3-yl]-2-[[5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide.

What is the SMILES notation for N-[(3R)-1,1-dioxothiolan-3-yl]-2-[[5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide?

The canonical SMILES for N-[(3R)-1,1-dioxothiolan-3-yl]-2-[[5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide is C=CCn1c(SCC(=O)N(c2ccccc2)[C@@H]2CCS(=O)(=O)C2)nnc1-c1ccoc1C.

What is the InChIKey of N-[(3R)-1,1-dioxothiolan-3-yl]-2-[[5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide?

The InChIKey is DRNRWJWPXHOYPK-GOSISDBHSA-N. The full InChI is InChI=1S/C22H24N4O4S2/c1-3-11-25-21(19-9-12-30-16(19)2)23-24-22(25)31-14-20(27)26(17-7-5-4-6-8-17)18-10-13-32(28,29)15-18/h3-9,12,18H,1,10-11,13-15H2,2H3/t18-/m1/s1.

What are the key properties of N-[(3R)-1,1-dioxothiolan-3-yl]-2-[[5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide?

N-[(3R)-1,1-dioxothiolan-3-yl]-2-[[5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide has a molecular weight of 472.59 g/mol, XLogP of 3.34, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3R)-1,1-dioxothiolan-3-yl]-2-[[5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide is sourced from PubChem (CID 41214566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).