1,4,6,7-tetradeuterio-2-[dideuterio-(5,6-dideuterio-4-methoxy-3-methyl-2-pyridinyl)methyl]sulfinyl-5-(2,3,4,5-tetradeuteriopyrrol-1-yl)benzimidazole

C19H18N4O2S — CID 59823582

About 1,4,6,7-tetradeuterio-2-[dideuterio-(5,6-dideuterio-4-methoxy-3-methyl-2-pyridinyl)methyl]sulfinyl-5-(2,3,4,5-tetradeuteriopyrrol-1-yl)benzimidazole

1,4,6,7-tetradeuterio-2-[dideuterio-(5,6-dideuterio-4-methoxy-3-methyl-2-pyridinyl)methyl]sulfinyl-5-(2,3,4,5-tetradeuteriopyrrol-1-yl)benzimidazole (PubChem CID 59823582) has the molecular formula C19H18N4O2S and a molecular weight of 378.52 g/mol. Its IUPAC name is 1,4,6,7-tetradeuterio-2-[dideuterio-(5,6-dideuterio-4-methoxy-3-methyl-2-pyridinyl)methyl]sulfinyl-5-(2,3,4,5-tetradeuteriopyrrol-1-yl)benzimidazole.

Molecular Properties

• Compound Name: 1,4,6,7-tetradeuterio-2-[dideuterio-(5,6-dideuterio-4-methoxy-3-methyl-2-pyridinyl)methyl]sulfinyl-5-(2,3,4,5-tetradeuteriopyrrol-1-yl)benzimidazole
• PubChem CID: 59823582
• Molecular Formula: C19H18N4O2S
• Molecular Weight: 378.52 g/mol
• Exact Mass: 378.19
• IUPAC Name: 1,4,6,7-tetradeuterio-2-[dideuterio-(5,6-dideuterio-4-methoxy-3-methyl-2-pyridinyl)methyl]sulfinyl-5-(2,3,4,5-tetradeuteriopyrrol-1-yl)benzimidazole
• SMILES: [2H]c1nc(C([2H])([2H])S(=O)c2nc3c([2H])c(-n4c([2H])c([2H])c([2H])c4[2H])c([2H])c([2H])c3n2[2H])c(C)c(OC)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)/i3D,4D,5D,6D,7D,8D,9D,10D,11D,12D2/hD
• InChIKey: HRRXCXABAPSOCP-JWGBOXDNSA-N
• XLogP: 3.37
• TPSA: 72.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	378.52
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1,4,6,7-tetradeuterio-2-[dideuterio-(5,6-dideuterio-4-methoxy-3-methyl-2-pyridinyl)methyl]sulfinyl-5-(2,3,4,5-tetradeuteriopyrrol-1-yl)benzimidazole?

The IUPAC name of 1,4,6,7-tetradeuterio-2-[dideuterio-(5,6-dideuterio-4-methoxy-3-methyl-2-pyridinyl)methyl]sulfinyl-5-(2,3,4,5-tetradeuteriopyrrol-1-yl)benzimidazole (CID 59823582) is 1,4,6,7-tetradeuterio-2-[dideuterio-(5,6-dideuterio-4-methoxy-3-methyl-2-pyridinyl)methyl]sulfinyl-5-(2,3,4,5-tetradeuteriopyrrol-1-yl)benzimidazole.

What is the SMILES notation for 1,4,6,7-tetradeuterio-2-[dideuterio-(5,6-dideuterio-4-methoxy-3-methyl-2-pyridinyl)methyl]sulfinyl-5-(2,3,4,5-tetradeuteriopyrrol-1-yl)benzimidazole?

The canonical SMILES for 1,4,6,7-tetradeuterio-2-[dideuterio-(5,6-dideuterio-4-methoxy-3-methyl-2-pyridinyl)methyl]sulfinyl-5-(2,3,4,5-tetradeuteriopyrrol-1-yl)benzimidazole is [2H]c1nc(C([2H])([2H])S(=O)c2nc3c([2H])c(-n4c([2H])c([2H])c([2H])c4[2H])c([2H])c([2H])c3n2[2H])c(C)c(OC)c1[2H].

What is the InChIKey of 1,4,6,7-tetradeuterio-2-[dideuterio-(5,6-dideuterio-4-methoxy-3-methyl-2-pyridinyl)methyl]sulfinyl-5-(2,3,4,5-tetradeuteriopyrrol-1-yl)benzimidazole?

The InChIKey is HRRXCXABAPSOCP-JWGBOXDNSA-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)/i3D,4D,5D,6D,7D,8D,9D,10D,11D,12D2/hD.

What are the key properties of 1,4,6,7-tetradeuterio-2-[dideuterio-(5,6-dideuterio-4-methoxy-3-methyl-2-pyridinyl)methyl]sulfinyl-5-(2,3,4,5-tetradeuteriopyrrol-1-yl)benzimidazole?

1,4,6,7-tetradeuterio-2-[dideuterio-(5,6-dideuterio-4-methoxy-3-methyl-2-pyridinyl)methyl]sulfinyl-5-(2,3,4,5-tetradeuteriopyrrol-1-yl)benzimidazole has a molecular weight of 378.52 g/mol, XLogP of 3.37, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1,4,6,7-tetradeuterio-2-[dideuterio-(5,6-dideuterio-4-methoxy-3-methyl-2-pyridinyl)methyl]sulfinyl-5-(2,3,4,5-tetradeuteriopyrrol-1-yl)benzimidazole is sourced from PubChem (CID 59823582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).