1-[2-[(4-methylphenyl)methylsulfanyl]benzimidazol-1-yl]-2-(3-methyl-4-propan-2-ylphenoxy)ethanone

C27H28N2O2S — CID 46741015

IUPAC1-[2-[(4-methylphenyl)methylsulfanyl]benzimidazol-1-yl]-2-(3-methyl-4-propan-2-ylphenoxy)ethanone
SMILESCc1ccc(CSc2nc3ccccc3n2C(=O)COc2ccc(C(C)C)c(C)c2)cc1
InChIInChI=1S/C27H28N2O2S/c1-18(2)23-14-13-22(15-20(23)4)31-16-26(30)29-25-8-6-5-7-24(25)28-27(29)32-17-21-11-9-19(3)10-12-21/h5-15,18H,16-17H2,1-4H3
InChIKeyMOVAFCLMGGFFKZ-UHFFFAOYSA-N
MW444.60 g/mol
LogP6.79
Rot. Bonds7

About 1-[2-[(4-methylphenyl)methylsulfanyl]benzimidazol-1-yl]-2-(3-methyl-4-propan-2-ylphenoxy)ethanone

1-[2-[(4-methylphenyl)methylsulfanyl]benzimidazol-1-yl]-2-(3-methyl-4-propan-2-ylphenoxy)ethanone (PubChem CID 46741015) has the molecular formula C27H28N2O2S and a molecular weight of 444.60 g/mol. Its IUPAC name is 1-[2-[(4-methylphenyl)methylsulfanyl]benzimidazol-1-yl]-2-(3-methyl-4-propan-2-ylphenoxy)ethanone.

Molecular Properties

Compound Name1-[2-[(4-methylphenyl)methylsulfanyl]benzimidazol-1-yl]-2-(3-methyl-4-propan-2-ylphenoxy)ethanone
PubChem CID46741015
Molecular FormulaC27H28N2O2S
Molecular Weight444.60 g/mol
Exact Mass444.19
IUPAC Name1-[2-[(4-methylphenyl)methylsulfanyl]benzimidazol-1-yl]-2-(3-methyl-4-propan-2-ylphenoxy)ethanone
SMILESCc1ccc(CSc2nc3ccccc3n2C(=O)COc2ccc(C(C)C)c(C)c2)cc1
InChIInChI=1S/C27H28N2O2S/c1-18(2)23-14-13-22(15-20(23)4)31-16-26(30)29-25-8-6-5-7-24(25)28-27(29)32-17-21-11-9-19(3)10-12-21/h5-15,18H,16-17H2,1-4H3
InChIKeyMOVAFCLMGGFFKZ-UHFFFAOYSA-N
XLogP6.79
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.60
LogP ≤ 56.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[2-[(4-methylphenyl)methylsulfanyl]benzimidazol-1-yl]-2-(3-methyl-4-propan-2-ylphenoxy)ethanone with MolForge

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Related Compounds

2-(1-methylbenzimidazol-2-yl)-4-(3-methyl-4-propan-2-ylphenoxy)-3-oxobutanenitrile
CID 3442669
1-methyl-2-[(4-methylphenyl)methylsulfanyl]benzimidazole
CID 47094789
2-(4-chlorophenoxy)-1-[2-[(2-fluorophenyl)methylsulfanyl]benzimidazol-1-yl]ethanone
CID 34317789
N-(4-ethylphenyl)-N-(4-methylphenyl)sulfonyl-2-(3-methyl-4-propan-2-ylphenoxy)acetamide
CID 19218327
2-naphthalen-2-yloxy-1-[2-(naphthalen-2-yloxymethyl)benzimidazol-1-yl]ethanone
CID 23990384
3-[3-[2-[(4-methylphenyl)methylsulfanyl]benzimidazol-1-yl]-3-oxopropyl]-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-4-one
CID 5175603
5-[(4-fluorophenyl)methylidene]-3-[3-[2-[(4-methylphenyl)methylsulfanyl]benzimidazol-1-yl]-3-oxopropyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 5198879
1-[2-[(4-fluorophenyl)methylsulfanyl]benzimidazol-1-yl]-3-(4-methoxyphenyl)prop-2-en-1-one
CID 3717605
1-(azepan-1-yl)-2-(3-methyl-4-propan-2-ylphenoxy)ethanone
CID 134007939
2-(4-aminophenoxy)-1-(2-methylbenzimidazol-1-yl)ethanone
CID 84750974
ethyl 2-[(3-fluorophenyl)methylsulfanyl]benzimidazole-1-carboxylate
CID 3643648
1-(3-methylphenyl)-2-[(4-methylphenyl)methylsulfanyl]benzimidazole
CID 4565636

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(4-methylphenyl)methylsulfanyl]benzimidazol-1-yl]-2-(3-methyl-4-propan-2-ylphenoxy)ethanone?
The IUPAC name of 1-[2-[(4-methylphenyl)methylsulfanyl]benzimidazol-1-yl]-2-(3-methyl-4-propan-2-ylphenoxy)ethanone (CID 46741015) is 1-[2-[(4-methylphenyl)methylsulfanyl]benzimidazol-1-yl]-2-(3-methyl-4-propan-2-ylphenoxy)ethanone.
What is the SMILES notation for 1-[2-[(4-methylphenyl)methylsulfanyl]benzimidazol-1-yl]-2-(3-methyl-4-propan-2-ylphenoxy)ethanone?
The canonical SMILES for 1-[2-[(4-methylphenyl)methylsulfanyl]benzimidazol-1-yl]-2-(3-methyl-4-propan-2-ylphenoxy)ethanone is Cc1ccc(CSc2nc3ccccc3n2C(=O)COc2ccc(C(C)C)c(C)c2)cc1.
What is the InChIKey of 1-[2-[(4-methylphenyl)methylsulfanyl]benzimidazol-1-yl]-2-(3-methyl-4-propan-2-ylphenoxy)ethanone?
The InChIKey is MOVAFCLMGGFFKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O2S/c1-18(2)23-14-13-22(15-20(23)4)31-16-26(30)29-25-8-6-5-7-24(25)28-27(29)32-17-21-11-9-19(3)10-12-21/h5-15,18H,16-17H2,1-4H3.
What are the key properties of 1-[2-[(4-methylphenyl)methylsulfanyl]benzimidazol-1-yl]-2-(3-methyl-4-propan-2-ylphenoxy)ethanone?
1-[2-[(4-methylphenyl)methylsulfanyl]benzimidazol-1-yl]-2-(3-methyl-4-propan-2-ylphenoxy)ethanone has a molecular weight of 444.60 g/mol, XLogP of 6.79, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(4-methylphenyl)methylsulfanyl]benzimidazol-1-yl]-2-(3-methyl-4-propan-2-ylphenoxy)ethanone is sourced from PubChem (CID 46741015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).