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

C19H18N4O2S — CID 59823538

IUPAC6-(2,3,4,5-tetradeuteriopyrrol-1-yl)-2-[[4-(trideuteriomethoxy)-3-(trideuteriomethyl)-2-pyridinyl]methylsulfinyl]-1H-benzimidazole

SMILES[2H]c1c([2H])c([2H])n(-c2ccc3nc(S(=O)Cc4nccc(OC([2H])([2H])[2H])c4C([2H])([2H])[2H])[nH]c3c2)c1[2H]

InChIInChI=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)/i1D3,2D3,3D,4D,9D,10D

InChIKeyHRRXCXABAPSOCP-KWPMXFALSA-N

MW376.51 g/mol

LogP3.37

Rot. Bonds7

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

6-(2,3,4,5-tetradeuteriopyrrol-1-yl)-2-[[4-(trideuteriomethoxy)-3-(trideuteriomethyl)-2-pyridinyl]methylsulfinyl]-1H-benzimidazole (PubChem CID 59823538) has the molecular formula C19H18N4O2S and a molecular weight of 376.51 g/mol. Its IUPAC name is 6-(2,3,4,5-tetradeuteriopyrrol-1-yl)-2-[[4-(trideuteriomethoxy)-3-(trideuteriomethyl)-2-pyridinyl]methylsulfinyl]-1H-benzimidazole.

Molecular Properties

Compound Name	6-(2,3,4,5-tetradeuteriopyrrol-1-yl)-2-[[4-(trideuteriomethoxy)-3-(trideuteriomethyl)-2-pyridinyl]methylsulfinyl]-1H-benzimidazole
PubChem CID	59823538
Molecular Formula	C19H18N4O2S
Molecular Weight	376.51 g/mol
Exact Mass	376.18
IUPAC Name	6-(2,3,4,5-tetradeuteriopyrrol-1-yl)-2-[[4-(trideuteriomethoxy)-3-(trideuteriomethyl)-2-pyridinyl]methylsulfinyl]-1H-benzimidazole
SMILES	[2H]c1c([2H])c([2H])n(-c2ccc3nc(S(=O)Cc4nccc(OC([2H])([2H])[2H])c4C([2H])([2H])[2H])[nH]c3c2)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)/i1D3,2D3,3D,4D,9D,10D
InChIKey	HRRXCXABAPSOCP-KWPMXFALSA-N
XLogP	3.37
TPSA	72.80 Å²
H-Bond Donors	1
H-Bond Acceptors	5
Rotatable Bonds	7
Heavy Atoms	26
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	376.51
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Related Compounds

Frequently Asked Questions

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

The IUPAC name of 6-(2,3,4,5-tetradeuteriopyrrol-1-yl)-2-[[4-(trideuteriomethoxy)-3-(trideuteriomethyl)-2-pyridinyl]methylsulfinyl]-1H-benzimidazole (CID 59823538) is 6-(2,3,4,5-tetradeuteriopyrrol-1-yl)-2-[[4-(trideuteriomethoxy)-3-(trideuteriomethyl)-2-pyridinyl]methylsulfinyl]-1H-benzimidazole.

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

The canonical SMILES for 6-(2,3,4,5-tetradeuteriopyrrol-1-yl)-2-[[4-(trideuteriomethoxy)-3-(trideuteriomethyl)-2-pyridinyl]methylsulfinyl]-1H-benzimidazole is [2H]c1c([2H])c([2H])n(-c2ccc3nc(S(=O)Cc4nccc(OC([2H])([2H])[2H])c4C([2H])([2H])[2H])[nH]c3c2)c1[2H].

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

The InChIKey is HRRXCXABAPSOCP-KWPMXFALSA-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)/i1D3,2D3,3D,4D,9D,10D.

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

6-(2,3,4,5-tetradeuteriopyrrol-1-yl)-2-[[4-(trideuteriomethoxy)-3-(trideuteriomethyl)-2-pyridinyl]methylsulfinyl]-1H-benzimidazole has a molecular weight of 376.51 g/mol, XLogP of 3.37, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(2,3,4,5-tetradeuteriopyrrol-1-yl)-2-[[4-(trideuteriomethoxy)-3-(trideuteriomethyl)-2-pyridinyl]methylsulfinyl]-1H-benzimidazole is sourced from PubChem (CID 59823538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).