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

C23H21IN2O2S — CID 89343110

IUPAC6-(iodomethyl)-1-(4-methoxyphenyl)-2-[(3-methoxyphenyl)methylsulfanyl]benzimidazole
SMILESCOc1ccc(-n2c(SCc3cccc(OC)c3)nc3ccc(CI)cc32)cc1
InChIInChI=1S/C23H21IN2O2S/c1-27-19-9-7-18(8-10-19)26-22-13-16(14-24)6-11-21(22)25-23(26)29-15-17-4-3-5-20(12-17)28-2/h3-13H,14-15H2,1-2H3
InChIKeyNGOQFCYPCGDKKO-UHFFFAOYSA-N
MW516.40 g/mol
LogP6.27
Rot. Bonds7

About 6-(iodomethyl)-1-(4-methoxyphenyl)-2-[(3-methoxyphenyl)methylsulfanyl]benzimidazole

6-(iodomethyl)-1-(4-methoxyphenyl)-2-[(3-methoxyphenyl)methylsulfanyl]benzimidazole (PubChem CID 89343110) has the molecular formula C23H21IN2O2S and a molecular weight of 516.40 g/mol. Its IUPAC name is 6-(iodomethyl)-1-(4-methoxyphenyl)-2-[(3-methoxyphenyl)methylsulfanyl]benzimidazole.

Molecular Properties

Compound Name6-(iodomethyl)-1-(4-methoxyphenyl)-2-[(3-methoxyphenyl)methylsulfanyl]benzimidazole
PubChem CID89343110
Molecular FormulaC23H21IN2O2S
Molecular Weight516.40 g/mol
Exact Mass516.04
IUPAC Name6-(iodomethyl)-1-(4-methoxyphenyl)-2-[(3-methoxyphenyl)methylsulfanyl]benzimidazole
SMILESCOc1ccc(-n2c(SCc3cccc(OC)c3)nc3ccc(CI)cc32)cc1
InChIInChI=1S/C23H21IN2O2S/c1-27-19-9-7-18(8-10-19)26-22-13-16(14-24)6-11-21(22)25-23(26)29-15-17-4-3-5-20(12-17)28-2/h3-13H,14-15H2,1-2H3
InChIKeyNGOQFCYPCGDKKO-UHFFFAOYSA-N
XLogP6.27
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.40
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

6-(iodomethyl)-2-[[3-(iodomethyl)phenyl]methylsulfanyl]-1-(4-methoxyphenyl)benzimidazole
CID 89343272
1-(4-methoxyphenyl)-2-[(3-phenoxyphenyl)methylsulfanyl]benzimidazole
CID 4016691
5-bromo-2-[[4-(iodomethyl)phenyl]methylsulfanyl]-1-(4-methoxyphenyl)benzimidazole
CID 89343122
1-(4-methoxyphenyl)-2-(pyridin-3-ylmethylsulfanyl)benzimidazole
CID 35165696
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-[(2-chlorophenyl)methylsulfanyl]-1-(4-methoxyphenyl)-6-methylbenzimidazole
CID 143210390
6-chloro-2-[(4-chlorophenyl)methylsulfanyl]-1-[4-(methoxymethoxy)phenyl]benzimidazole
CID 66648557
2-[(3-methoxyphenyl)methylsulfanyl]-6-methyl-3-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-one
CID 95921024
N-[(3-methoxyphenyl)methyl]-2-(1-phenylbenzimidazol-2-yl)sulfanylacetamide
CID 40550616
6-chloro-2-[(4-chlorophenyl)methylsulfanyl]-1-(4-propoxyphenyl)benzimidazole
CID 69244842
1-(4-ethoxyphenyl)-2,6-bis(iodomethyl)benzimidazole
CID 89343171

Frequently Asked Questions

What is the IUPAC name of 6-(iodomethyl)-1-(4-methoxyphenyl)-2-[(3-methoxyphenyl)methylsulfanyl]benzimidazole?
The IUPAC name of 6-(iodomethyl)-1-(4-methoxyphenyl)-2-[(3-methoxyphenyl)methylsulfanyl]benzimidazole (CID 89343110) is 6-(iodomethyl)-1-(4-methoxyphenyl)-2-[(3-methoxyphenyl)methylsulfanyl]benzimidazole.
What is the SMILES notation for 6-(iodomethyl)-1-(4-methoxyphenyl)-2-[(3-methoxyphenyl)methylsulfanyl]benzimidazole?
The canonical SMILES for 6-(iodomethyl)-1-(4-methoxyphenyl)-2-[(3-methoxyphenyl)methylsulfanyl]benzimidazole is COc1ccc(-n2c(SCc3cccc(OC)c3)nc3ccc(CI)cc32)cc1.
What is the InChIKey of 6-(iodomethyl)-1-(4-methoxyphenyl)-2-[(3-methoxyphenyl)methylsulfanyl]benzimidazole?
The InChIKey is NGOQFCYPCGDKKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21IN2O2S/c1-27-19-9-7-18(8-10-19)26-22-13-16(14-24)6-11-21(22)25-23(26)29-15-17-4-3-5-20(12-17)28-2/h3-13H,14-15H2,1-2H3.
What are the key properties of 6-(iodomethyl)-1-(4-methoxyphenyl)-2-[(3-methoxyphenyl)methylsulfanyl]benzimidazole?
6-(iodomethyl)-1-(4-methoxyphenyl)-2-[(3-methoxyphenyl)methylsulfanyl]benzimidazole has a molecular weight of 516.40 g/mol, XLogP of 6.27, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(iodomethyl)-1-(4-methoxyphenyl)-2-[(3-methoxyphenyl)methylsulfanyl]benzimidazole is sourced from PubChem (CID 89343110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).