2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxydibenzofuran-3-yl)acetamide

C25H22N4O3S2 — CID 46822849

About 2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxydibenzofuran-3-yl)acetamide

2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxydibenzofuran-3-yl)acetamide (PubChem CID 46822849) has the molecular formula C25H22N4O3S2 and a molecular weight of 490.61 g/mol. Its IUPAC name is 2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxydibenzofuran-3-yl)acetamide.

Molecular Properties

• Compound Name: 2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxydibenzofuran-3-yl)acetamide
• PubChem CID: 46822849
• Molecular Formula: C25H22N4O3S2
• Molecular Weight: 490.61 g/mol
• Exact Mass: 490.11
• IUPAC Name: 2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxydibenzofuran-3-yl)acetamide
• SMILES: COc1cc2c(cc1NC(=O)CSc1nnc(Cc3cccs3)n1C1CC1)oc1ccccc12
• InChI: InChI=1S/C25H22N4O3S2/c1-31-22-12-18-17-6-2-3-7-20(17)32-21(18)13-19(22)26-24(30)14-34-25-28-27-23(29(25)15-8-9-15)11-16-5-4-10-33-16/h2-7,10,12-13,15H,8-9,11,14H2,1H3,(H,26,30)
• InChIKey: FVIUJOOZICMHKJ-UHFFFAOYSA-N
• XLogP: 5.90
• TPSA: 82.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.61
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxydibenzofuran-3-yl)acetamide?

The IUPAC name of 2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxydibenzofuran-3-yl)acetamide (CID 46822849) is 2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxydibenzofuran-3-yl)acetamide.

What is the SMILES notation for 2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxydibenzofuran-3-yl)acetamide?

The canonical SMILES for 2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxydibenzofuran-3-yl)acetamide is COc1cc2c(cc1NC(=O)CSc1nnc(Cc3cccs3)n1C1CC1)oc1ccccc12.

What is the InChIKey of 2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxydibenzofuran-3-yl)acetamide?

The InChIKey is FVIUJOOZICMHKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O3S2/c1-31-22-12-18-17-6-2-3-7-20(17)32-21(18)13-19(22)26-24(30)14-34-25-28-27-23(29(25)15-8-9-15)11-16-5-4-10-33-16/h2-7,10,12-13,15H,8-9,11,14H2,1H3,(H,26,30).

What are the key properties of 2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxydibenzofuran-3-yl)acetamide?

2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxydibenzofuran-3-yl)acetamide has a molecular weight of 490.61 g/mol, XLogP of 5.90, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxydibenzofuran-3-yl)acetamide is sourced from PubChem (CID 46822849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).