1-[5-(1-benzofuran-2-yl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylethanone

C26H22N6O3S — CID 46677047

About 1-[5-(1-benzofuran-2-yl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylethanone

1-[5-(1-benzofuran-2-yl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylethanone (PubChem CID 46677047) has the molecular formula C26H22N6O3S and a molecular weight of 498.57 g/mol. Its IUPAC name is 1-[5-(1-benzofuran-2-yl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylethanone.

Molecular Properties

• Compound Name: 1-[5-(1-benzofuran-2-yl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylethanone
• PubChem CID: 46677047
• Molecular Formula: C26H22N6O3S
• Molecular Weight: 498.57 g/mol
• Exact Mass: 498.15
• IUPAC Name: 1-[5-(1-benzofuran-2-yl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylethanone
• SMILES: Cc1cccc(C)c1-n1nnnc1SCC(=O)N1N=C(c2cc3ccccc3o2)CC1c1ccco1
• InChI: InChI=1S/C26H22N6O3S/c1-16-7-5-8-17(2)25(16)32-26(27-29-30-32)36-15-24(33)31-20(22-11-6-12-34-22)14-19(28-31)23-13-18-9-3-4-10-21(18)35-23/h3-13,20H,14-15H2,1-2H3
• InChIKey: LGXQSLYPQUGHOE-UHFFFAOYSA-N
• XLogP: 5.09
• TPSA: 102.55 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.57
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[5-(1-benzofuran-2-yl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylethanone?

The IUPAC name of 1-[5-(1-benzofuran-2-yl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylethanone (CID 46677047) is 1-[5-(1-benzofuran-2-yl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylethanone.

What is the SMILES notation for 1-[5-(1-benzofuran-2-yl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylethanone?

The canonical SMILES for 1-[5-(1-benzofuran-2-yl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylethanone is Cc1cccc(C)c1-n1nnnc1SCC(=O)N1N=C(c2cc3ccccc3o2)CC1c1ccco1.

What is the InChIKey of 1-[5-(1-benzofuran-2-yl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylethanone?

The InChIKey is LGXQSLYPQUGHOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N6O3S/c1-16-7-5-8-17(2)25(16)32-26(27-29-30-32)36-15-24(33)31-20(22-11-6-12-34-22)14-19(28-31)23-13-18-9-3-4-10-21(18)35-23/h3-13,20H,14-15H2,1-2H3.

What are the key properties of 1-[5-(1-benzofuran-2-yl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylethanone?

1-[5-(1-benzofuran-2-yl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylethanone has a molecular weight of 498.57 g/mol, XLogP of 5.09, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-(1-benzofuran-2-yl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylethanone is sourced from PubChem (CID 46677047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).