1-(4-methoxyphenyl)-2-[(3-phenoxyphenyl)methylsulfanyl]benzimidazole

C27H22N2O2S — CID 4016691

IUPAC1-(4-methoxyphenyl)-2-[(3-phenoxyphenyl)methylsulfanyl]benzimidazole
SMILESCOc1ccc(-n2c(SCc3cccc(Oc4ccccc4)c3)nc3ccccc32)cc1
InChIInChI=1S/C27H22N2O2S/c1-30-22-16-14-21(15-17-22)29-26-13-6-5-12-25(26)28-27(29)32-19-20-8-7-11-24(18-20)31-23-9-3-2-4-10-23/h2-18H,19H2,1H3
InChIKeyFGVYXZSHMUMSFS-UHFFFAOYSA-N
MW438.55 g/mol
LogP7.12
Rot. Bonds7

About 1-(4-methoxyphenyl)-2-[(3-phenoxyphenyl)methylsulfanyl]benzimidazole

1-(4-methoxyphenyl)-2-[(3-phenoxyphenyl)methylsulfanyl]benzimidazole (PubChem CID 4016691) has the molecular formula C27H22N2O2S and a molecular weight of 438.55 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-2-[(3-phenoxyphenyl)methylsulfanyl]benzimidazole.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-2-[(3-phenoxyphenyl)methylsulfanyl]benzimidazole
PubChem CID4016691
Molecular FormulaC27H22N2O2S
Molecular Weight438.55 g/mol
Exact Mass438.14
IUPAC Name1-(4-methoxyphenyl)-2-[(3-phenoxyphenyl)methylsulfanyl]benzimidazole
SMILESCOc1ccc(-n2c(SCc3cccc(Oc4ccccc4)c3)nc3ccccc32)cc1
InChIInChI=1S/C27H22N2O2S/c1-30-22-16-14-21(15-17-22)29-26-13-6-5-12-25(26)28-27(29)32-19-20-8-7-11-24(18-20)31-23-9-3-2-4-10-23/h2-18H,19H2,1H3
InChIKeyFGVYXZSHMUMSFS-UHFFFAOYSA-N
XLogP7.12
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.55
LogP ≤ 57.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-methoxyphenyl)-2-(pyridin-3-ylmethylsulfanyl)benzimidazole
CID 35165696
6-(iodomethyl)-1-(4-methoxyphenyl)-2-[(3-methoxyphenyl)methylsulfanyl]benzimidazole
CID 89343110
6-(iodomethyl)-2-[[3-(iodomethyl)phenyl]methylsulfanyl]-1-(4-methoxyphenyl)benzimidazole
CID 89343272
N-[(3-methoxyphenyl)methyl]-2-(1-phenylbenzimidazol-2-yl)sulfanylacetamide
CID 40550616
3-(3-methoxyphenyl)-2-[(3-methoxyphenyl)methylsulfanyl]quinazolin-4-one
CID 8921562
3-(3,5-dimethoxyphenyl)-2-[(3-methoxyphenyl)methylsulfanyl]quinazolin-4-one
CID 51365311
2-[(3-methoxyphenyl)methylsulfanyl]-6-methyl-3-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-one
CID 95921024
1-(2-methylphenyl)-5-nitro-2-[(3-phenoxyphenyl)methylsulfanyl]benzimidazole
CID 143210366
3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[(3-methoxyphenyl)methylsulfanyl]quinazolin-4-one
CID 2114434
1-(3-methylphenyl)-2-[(4-methylphenyl)methylsulfanyl]benzimidazole
CID 4565636
5-bromo-2-[[4-(iodomethyl)phenyl]methylsulfanyl]-1-(4-methoxyphenyl)benzimidazole
CID 89343122
N-(2,6-difluorophenyl)-2-[1-(4-methoxyphenyl)benzimidazol-2-yl]sulfanylacetamide
CID 16538555

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)-2-[(3-phenoxyphenyl)methylsulfanyl]benzimidazole?
The IUPAC name of 1-(4-methoxyphenyl)-2-[(3-phenoxyphenyl)methylsulfanyl]benzimidazole (CID 4016691) is 1-(4-methoxyphenyl)-2-[(3-phenoxyphenyl)methylsulfanyl]benzimidazole.
What is the SMILES notation for 1-(4-methoxyphenyl)-2-[(3-phenoxyphenyl)methylsulfanyl]benzimidazole?
The canonical SMILES for 1-(4-methoxyphenyl)-2-[(3-phenoxyphenyl)methylsulfanyl]benzimidazole is COc1ccc(-n2c(SCc3cccc(Oc4ccccc4)c3)nc3ccccc32)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)-2-[(3-phenoxyphenyl)methylsulfanyl]benzimidazole?
The InChIKey is FGVYXZSHMUMSFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N2O2S/c1-30-22-16-14-21(15-17-22)29-26-13-6-5-12-25(26)28-27(29)32-19-20-8-7-11-24(18-20)31-23-9-3-2-4-10-23/h2-18H,19H2,1H3.
What are the key properties of 1-(4-methoxyphenyl)-2-[(3-phenoxyphenyl)methylsulfanyl]benzimidazole?
1-(4-methoxyphenyl)-2-[(3-phenoxyphenyl)methylsulfanyl]benzimidazole has a molecular weight of 438.55 g/mol, XLogP of 7.12, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)-2-[(3-phenoxyphenyl)methylsulfanyl]benzimidazole is sourced from PubChem (CID 4016691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).