2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylimidazol-2-yl]sulfanyl-N-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)acetamide

C23H31N3O5S2 — CID 30989887

About 2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylimidazol-2-yl]sulfanyl-N-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)acetamide

2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylimidazol-2-yl]sulfanyl-N-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)acetamide (PubChem CID 30989887) has the molecular formula C23H31N3O5S2 and a molecular weight of 493.65 g/mol. Its IUPAC name is 2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylimidazol-2-yl]sulfanyl-N-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)acetamide.

Molecular Properties

• Compound Name: 2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylimidazol-2-yl]sulfanyl-N-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)acetamide
• PubChem CID: 30989887
• Molecular Formula: C23H31N3O5S2
• Molecular Weight: 493.65 g/mol
• Exact Mass: 493.17
• IUPAC Name: 2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylimidazol-2-yl]sulfanyl-N-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)acetamide
• SMILES: CCn1c(-c2ccc3c(c2)OCCO3)cnc1SCC(=O)N(CC(C)C)[C@H]1CCS(=O)(=O)C1
• InChI: InChI=1S/C23H31N3O5S2/c1-4-25-19(17-5-6-20-21(11-17)31-9-8-30-20)12-24-23(25)32-14-22(27)26(13-16(2)3)18-7-10-33(28,29)15-18/h5-6,11-12,16,18H,4,7-10,13-15H2,1-3H3/t18-/m0/s1
• InChIKey: QKFVRSGYNXDHRY-SFHVURJKSA-N
• XLogP: 3.11
• TPSA: 90.73 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.65
LogP ≤ 5	3.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het_thio_5_A(8)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylimidazol-2-yl]sulfanyl-N-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)acetamide?

The IUPAC name of 2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylimidazol-2-yl]sulfanyl-N-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)acetamide (CID 30989887) is 2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylimidazol-2-yl]sulfanyl-N-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)acetamide.

What is the SMILES notation for 2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylimidazol-2-yl]sulfanyl-N-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)acetamide?

The canonical SMILES for 2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylimidazol-2-yl]sulfanyl-N-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)acetamide is CCn1c(-c2ccc3c(c2)OCCO3)cnc1SCC(=O)N(CC(C)C)[C@H]1CCS(=O)(=O)C1.

What is the InChIKey of 2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylimidazol-2-yl]sulfanyl-N-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)acetamide?

The InChIKey is QKFVRSGYNXDHRY-SFHVURJKSA-N. The full InChI is InChI=1S/C23H31N3O5S2/c1-4-25-19(17-5-6-20-21(11-17)31-9-8-30-20)12-24-23(25)32-14-22(27)26(13-16(2)3)18-7-10-33(28,29)15-18/h5-6,11-12,16,18H,4,7-10,13-15H2,1-3H3/t18-/m0/s1.

What are the key properties of 2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylimidazol-2-yl]sulfanyl-N-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)acetamide?

2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylimidazol-2-yl]sulfanyl-N-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)acetamide has a molecular weight of 493.65 g/mol, XLogP of 3.11, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylimidazol-2-yl]sulfanyl-N-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)acetamide is sourced from PubChem (CID 30989887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).