1-ethyl-2-[1-(trideuteriomethyl)dibenzothiophen-4-yl]benzimidazole

C22H18N2S — CID 167355658

IUPAC1-ethyl-2-[1-(trideuteriomethyl)dibenzothiophen-4-yl]benzimidazole
SMILES[2H]C([2H])([2H])c1ccc(-c2nc3ccccc3n2CC)c2sc3ccccc3c12
InChIInChI=1S/C22H18N2S/c1-3-24-18-10-6-5-9-17(18)23-22(24)16-13-12-14(2)20-15-8-4-7-11-19(15)25-21(16)20/h4-13H,3H2,1-2H3/i2D3
InChIKeyJWTVAOXFROAMMB-BMSJAHLVSA-N
MW345.49 g/mol
LogP6.40
Rot. Bonds3

About 1-ethyl-2-[1-(trideuteriomethyl)dibenzothiophen-4-yl]benzimidazole

1-ethyl-2-[1-(trideuteriomethyl)dibenzothiophen-4-yl]benzimidazole (PubChem CID 167355658) has the molecular formula C22H18N2S and a molecular weight of 345.49 g/mol. Its IUPAC name is 1-ethyl-2-[1-(trideuteriomethyl)dibenzothiophen-4-yl]benzimidazole.

Molecular Properties

Compound Name1-ethyl-2-[1-(trideuteriomethyl)dibenzothiophen-4-yl]benzimidazole
PubChem CID167355658
Molecular FormulaC22H18N2S
Molecular Weight345.49 g/mol
Exact Mass345.14
IUPAC Name1-ethyl-2-[1-(trideuteriomethyl)dibenzothiophen-4-yl]benzimidazole
SMILES[2H]C([2H])([2H])c1ccc(-c2nc3ccccc3n2CC)c2sc3ccccc3c12
InChIInChI=1S/C22H18N2S/c1-3-24-18-10-6-5-9-17(18)23-22(24)16-13-12-14(2)20-15-8-4-7-11-19(15)25-21(16)20/h4-13H,3H2,1-2H3/i2D3
InChIKeyJWTVAOXFROAMMB-BMSJAHLVSA-N
XLogP6.40
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.49
LogP ≤ 56.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

8-(1-ethylbenzimidazol-2-yl)-2-methyl-5-phenyl-[1]benzothiolo[2,3-b]pyridine
CID 156668502
1-[2,6-di(propan-2-yl)phenyl]-2-[1-(trideuteriomethyl)naphtho[2,3-b][1]benzothiol-4-yl]benzimidazole
CID 176814811
4-(1-ethylbenzimidazol-2-yl)-3-methylphenol
CID 136750847
1-ethyl-2-[4-(5-hexacyclo[12.10.2.02,7.08,13.018,26.021,25]hexacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22-tridecaenyl)naphthalen-1-yl]benzimidazole
CID 167413067
2-(1-ethylbenzimidazol-2-yl)-N-methylaniline
CID 43142634
2-[1-methyl-7-[4-(trideuteriomethyl)phenyl]dibenzothiophen-4-yl]-1-[2-phenyl-4-(trifluoromethyl)phenyl]benzimidazole
CID 156657468
1-ethyl-2-[4-[10-(4-phenylphenyl)anthracen-9-yl]phenyl]benzimidazole
CID 171405751
2-(1-ethylbenzimidazol-2-yl)-3-methylquinoxaline
CID 14365362
1-ethyl-2-[10-(19-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2,4,6,8,10,12,14(26),15,17,19,21(25),22,27-tetradecaenyl)anthracen-9-yl]benzimidazole
CID 167412245
4-[9-methyl-6-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]dibenzothiophen-3-yl]benzonitrile
CID 171435875
4-bromo-1-methyldibenzothiophene
CID 123624432
8-[1-(2,4-diethyldibenzothiophen-3-yl)benzimidazol-2-yl]-2-(trideuteriomethyl)-[1]benzothiolo[2,3-b]pyridine
CID 176756470

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[1-(trideuteriomethyl)dibenzothiophen-4-yl]benzimidazole?
The IUPAC name of 1-ethyl-2-[1-(trideuteriomethyl)dibenzothiophen-4-yl]benzimidazole (CID 167355658) is 1-ethyl-2-[1-(trideuteriomethyl)dibenzothiophen-4-yl]benzimidazole.
What is the SMILES notation for 1-ethyl-2-[1-(trideuteriomethyl)dibenzothiophen-4-yl]benzimidazole?
The canonical SMILES for 1-ethyl-2-[1-(trideuteriomethyl)dibenzothiophen-4-yl]benzimidazole is [2H]C([2H])([2H])c1ccc(-c2nc3ccccc3n2CC)c2sc3ccccc3c12.
What is the InChIKey of 1-ethyl-2-[1-(trideuteriomethyl)dibenzothiophen-4-yl]benzimidazole?
The InChIKey is JWTVAOXFROAMMB-BMSJAHLVSA-N. The full InChI is InChI=1S/C22H18N2S/c1-3-24-18-10-6-5-9-17(18)23-22(24)16-13-12-14(2)20-15-8-4-7-11-19(15)25-21(16)20/h4-13H,3H2,1-2H3/i2D3.
What are the key properties of 1-ethyl-2-[1-(trideuteriomethyl)dibenzothiophen-4-yl]benzimidazole?
1-ethyl-2-[1-(trideuteriomethyl)dibenzothiophen-4-yl]benzimidazole has a molecular weight of 345.49 g/mol, XLogP of 6.40, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[1-(trideuteriomethyl)dibenzothiophen-4-yl]benzimidazole is sourced from PubChem (CID 167355658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).