1,4,6,7-tetradeuterio-2-[[5,6-dideuterio-4-methoxy-3-(trideuteriomethyl)-2-pyridinyl]methylsulfinyl]-5-pyrrol-1-ylbenzimidazole

C19H18N4O2S — CID 59823600

About 1,4,6,7-tetradeuterio-2-[[5,6-dideuterio-4-methoxy-3-(trideuteriomethyl)-2-pyridinyl]methylsulfinyl]-5-pyrrol-1-ylbenzimidazole

1,4,6,7-tetradeuterio-2-[[5,6-dideuterio-4-methoxy-3-(trideuteriomethyl)-2-pyridinyl]methylsulfinyl]-5-pyrrol-1-ylbenzimidazole (PubChem CID 59823600) has the molecular formula C19H18N4O2S and a molecular weight of 375.50 g/mol. Its IUPAC name is 1,4,6,7-tetradeuterio-2-[[5,6-dideuterio-4-methoxy-3-(trideuteriomethyl)-2-pyridinyl]methylsulfinyl]-5-pyrrol-1-ylbenzimidazole.

Molecular Properties

• Compound Name: 1,4,6,7-tetradeuterio-2-[[5,6-dideuterio-4-methoxy-3-(trideuteriomethyl)-2-pyridinyl]methylsulfinyl]-5-pyrrol-1-ylbenzimidazole
• PubChem CID: 59823600
• Molecular Formula: C19H18N4O2S
• Molecular Weight: 375.50 g/mol
• Exact Mass: 375.17
• IUPAC Name: 1,4,6,7-tetradeuterio-2-[[5,6-dideuterio-4-methoxy-3-(trideuteriomethyl)-2-pyridinyl]methylsulfinyl]-5-pyrrol-1-ylbenzimidazole
• SMILES: [2H]c1nc(CS(=O)c2nc3c([2H])c(-n4cccc4)c([2H])c([2H])c3n2[2H])c(C([2H])([2H])[2H])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)/i1D3,5D,6D,7D,8D,11D/hD
• InChIKey: HRRXCXABAPSOCP-LFGRGFBOSA-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 1,4,6,7-tetradeuterio-2-[[5,6-dideuterio-4-methoxy-3-(trideuteriomethyl)-2-pyridinyl]methylsulfinyl]-5-pyrrol-1-ylbenzimidazole?

The IUPAC name of 1,4,6,7-tetradeuterio-2-[[5,6-dideuterio-4-methoxy-3-(trideuteriomethyl)-2-pyridinyl]methylsulfinyl]-5-pyrrol-1-ylbenzimidazole (CID 59823600) is 1,4,6,7-tetradeuterio-2-[[5,6-dideuterio-4-methoxy-3-(trideuteriomethyl)-2-pyridinyl]methylsulfinyl]-5-pyrrol-1-ylbenzimidazole.

What is the SMILES notation for 1,4,6,7-tetradeuterio-2-[[5,6-dideuterio-4-methoxy-3-(trideuteriomethyl)-2-pyridinyl]methylsulfinyl]-5-pyrrol-1-ylbenzimidazole?

The canonical SMILES for 1,4,6,7-tetradeuterio-2-[[5,6-dideuterio-4-methoxy-3-(trideuteriomethyl)-2-pyridinyl]methylsulfinyl]-5-pyrrol-1-ylbenzimidazole is [2H]c1nc(CS(=O)c2nc3c([2H])c(-n4cccc4)c([2H])c([2H])c3n2[2H])c(C([2H])([2H])[2H])c(OC)c1[2H].

What is the InChIKey of 1,4,6,7-tetradeuterio-2-[[5,6-dideuterio-4-methoxy-3-(trideuteriomethyl)-2-pyridinyl]methylsulfinyl]-5-pyrrol-1-ylbenzimidazole?

The InChIKey is HRRXCXABAPSOCP-LFGRGFBOSA-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)/i1D3,5D,6D,7D,8D,11D/hD.

What are the key properties of 1,4,6,7-tetradeuterio-2-[[5,6-dideuterio-4-methoxy-3-(trideuteriomethyl)-2-pyridinyl]methylsulfinyl]-5-pyrrol-1-ylbenzimidazole?

1,4,6,7-tetradeuterio-2-[[5,6-dideuterio-4-methoxy-3-(trideuteriomethyl)-2-pyridinyl]methylsulfinyl]-5-pyrrol-1-ylbenzimidazole 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 1,4,6,7-tetradeuterio-2-[[5,6-dideuterio-4-methoxy-3-(trideuteriomethyl)-2-pyridinyl]methylsulfinyl]-5-pyrrol-1-ylbenzimidazole is sourced from PubChem (CID 59823600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).