2-[[5,6-dideuterio-3-methyl-4-(trideuteriomethoxy)-2-pyridinyl]methylsulfinyl]-6-(2,3,4,5-tetradeuteriopyrrol-1-yl)-1H-benzimidazole

C19H18N4O2S — CID 59823647

About 2-[[5,6-dideuterio-3-methyl-4-(trideuteriomethoxy)-2-pyridinyl]methylsulfinyl]-6-(2,3,4,5-tetradeuteriopyrrol-1-yl)-1H-benzimidazole

2-[[5,6-dideuterio-3-methyl-4-(trideuteriomethoxy)-2-pyridinyl]methylsulfinyl]-6-(2,3,4,5-tetradeuteriopyrrol-1-yl)-1H-benzimidazole (PubChem CID 59823647) has the molecular formula C19H18N4O2S and a molecular weight of 375.50 g/mol. Its IUPAC name is 2-[[5,6-dideuterio-3-methyl-4-(trideuteriomethoxy)-2-pyridinyl]methylsulfinyl]-6-(2,3,4,5-tetradeuteriopyrrol-1-yl)-1H-benzimidazole.

Molecular Properties

• Compound Name: 2-[[5,6-dideuterio-3-methyl-4-(trideuteriomethoxy)-2-pyridinyl]methylsulfinyl]-6-(2,3,4,5-tetradeuteriopyrrol-1-yl)-1H-benzimidazole
• PubChem CID: 59823647
• Molecular Formula: C19H18N4O2S
• Molecular Weight: 375.50 g/mol
• Exact Mass: 375.17
• IUPAC Name: 2-[[5,6-dideuterio-3-methyl-4-(trideuteriomethoxy)-2-pyridinyl]methylsulfinyl]-6-(2,3,4,5-tetradeuteriopyrrol-1-yl)-1H-benzimidazole
• SMILES: [2H]c1nc(CS(=O)c2nc3ccc(-n4c([2H])c([2H])c([2H])c4[2H])cc3[nH]2)c(C)c(OC([2H])([2H])[2H])c1[2H]
• InChI: InChI=1S/C19H18N4O2S/c1-13-17(20-8-7-18(13)25-2)12-26(24)19-21-15-6-5-14(11-16(15)22-19)23-9-3-4-10-23/h3-11H,12H2,1-2H3,(H,21,22)/i2D3,3D,4D,7D,8D,9D,10D
• InChIKey: HRRXCXABAPSOCP-HPSXCKPNSA-N
• XLogP: 3.37
• TPSA: 72.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	375.50
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[[5,6-dideuterio-3-methyl-4-(trideuteriomethoxy)-2-pyridinyl]methylsulfinyl]-6-(2,3,4,5-tetradeuteriopyrrol-1-yl)-1H-benzimidazole?

The IUPAC name of 2-[[5,6-dideuterio-3-methyl-4-(trideuteriomethoxy)-2-pyridinyl]methylsulfinyl]-6-(2,3,4,5-tetradeuteriopyrrol-1-yl)-1H-benzimidazole (CID 59823647) is 2-[[5,6-dideuterio-3-methyl-4-(trideuteriomethoxy)-2-pyridinyl]methylsulfinyl]-6-(2,3,4,5-tetradeuteriopyrrol-1-yl)-1H-benzimidazole.

What is the SMILES notation for 2-[[5,6-dideuterio-3-methyl-4-(trideuteriomethoxy)-2-pyridinyl]methylsulfinyl]-6-(2,3,4,5-tetradeuteriopyrrol-1-yl)-1H-benzimidazole?

The canonical SMILES for 2-[[5,6-dideuterio-3-methyl-4-(trideuteriomethoxy)-2-pyridinyl]methylsulfinyl]-6-(2,3,4,5-tetradeuteriopyrrol-1-yl)-1H-benzimidazole is [2H]c1nc(CS(=O)c2nc3ccc(-n4c([2H])c([2H])c([2H])c4[2H])cc3[nH]2)c(C)c(OC([2H])([2H])[2H])c1[2H].

What is the InChIKey of 2-[[5,6-dideuterio-3-methyl-4-(trideuteriomethoxy)-2-pyridinyl]methylsulfinyl]-6-(2,3,4,5-tetradeuteriopyrrol-1-yl)-1H-benzimidazole?

The InChIKey is HRRXCXABAPSOCP-HPSXCKPNSA-N. The full InChI is InChI=1S/C19H18N4O2S/c1-13-17(20-8-7-18(13)25-2)12-26(24)19-21-15-6-5-14(11-16(15)22-19)23-9-3-4-10-23/h3-11H,12H2,1-2H3,(H,21,22)/i2D3,3D,4D,7D,8D,9D,10D.

What are the key properties of 2-[[5,6-dideuterio-3-methyl-4-(trideuteriomethoxy)-2-pyridinyl]methylsulfinyl]-6-(2,3,4,5-tetradeuteriopyrrol-1-yl)-1H-benzimidazole?

2-[[5,6-dideuterio-3-methyl-4-(trideuteriomethoxy)-2-pyridinyl]methylsulfinyl]-6-(2,3,4,5-tetradeuteriopyrrol-1-yl)-1H-benzimidazole has a molecular weight of 375.50 g/mol, XLogP of 3.37, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5,6-dideuterio-3-methyl-4-(trideuteriomethoxy)-2-pyridinyl]methylsulfinyl]-6-(2,3,4,5-tetradeuteriopyrrol-1-yl)-1H-benzimidazole is sourced from PubChem (CID 59823647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).