6-methoxy-2-[(3-phenoxyphenyl)methylsulfanyl]-1H-benzimidazole

C21H18N2O2S — CID 56954013

IUPAC6-methoxy-2-[(3-phenoxyphenyl)methylsulfanyl]-1H-benzimidazole
SMILESCOc1ccc2nc(SCc3cccc(Oc4ccccc4)c3)[nH]c2c1
InChIInChI=1S/C21H18N2O2S/c1-24-17-10-11-19-20(13-17)23-21(22-19)26-14-15-6-5-9-18(12-15)25-16-7-3-2-4-8-16/h2-13H,14H2,1H3,(H,22,23)
InChIKeyVWGACEKTAOFWMP-UHFFFAOYSA-N
MW362.45 g/mol
LogP5.66
Rot. Bonds6

About 6-methoxy-2-[(3-phenoxyphenyl)methylsulfanyl]-1H-benzimidazole

6-methoxy-2-[(3-phenoxyphenyl)methylsulfanyl]-1H-benzimidazole (PubChem CID 56954013) has the molecular formula C21H18N2O2S and a molecular weight of 362.45 g/mol. Its IUPAC name is 6-methoxy-2-[(3-phenoxyphenyl)methylsulfanyl]-1H-benzimidazole.

Molecular Properties

Compound Name6-methoxy-2-[(3-phenoxyphenyl)methylsulfanyl]-1H-benzimidazole
PubChem CID56954013
Molecular FormulaC21H18N2O2S
Molecular Weight362.45 g/mol
Exact Mass362.11
IUPAC Name6-methoxy-2-[(3-phenoxyphenyl)methylsulfanyl]-1H-benzimidazole
SMILESCOc1ccc2nc(SCc3cccc(Oc4ccccc4)c3)[nH]c2c1
InChIInChI=1S/C21H18N2O2S/c1-24-17-10-11-19-20(13-17)23-21(22-19)26-14-15-6-5-9-18(12-15)25-16-7-3-2-4-8-16/h2-13H,14H2,1H3,(H,22,23)
InChIKeyVWGACEKTAOFWMP-UHFFFAOYSA-N
XLogP5.66
TPSA47.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.45
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-methoxy-2-[(3-phenoxyphenyl)methylsulfanyl]-1H-benzimidazole?
The IUPAC name of 6-methoxy-2-[(3-phenoxyphenyl)methylsulfanyl]-1H-benzimidazole (CID 56954013) is 6-methoxy-2-[(3-phenoxyphenyl)methylsulfanyl]-1H-benzimidazole.
What is the SMILES notation for 6-methoxy-2-[(3-phenoxyphenyl)methylsulfanyl]-1H-benzimidazole?
The canonical SMILES for 6-methoxy-2-[(3-phenoxyphenyl)methylsulfanyl]-1H-benzimidazole is COc1ccc2nc(SCc3cccc(Oc4ccccc4)c3)[nH]c2c1.
What is the InChIKey of 6-methoxy-2-[(3-phenoxyphenyl)methylsulfanyl]-1H-benzimidazole?
The InChIKey is VWGACEKTAOFWMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O2S/c1-24-17-10-11-19-20(13-17)23-21(22-19)26-14-15-6-5-9-18(12-15)25-16-7-3-2-4-8-16/h2-13H,14H2,1H3,(H,22,23).
What are the key properties of 6-methoxy-2-[(3-phenoxyphenyl)methylsulfanyl]-1H-benzimidazole?
6-methoxy-2-[(3-phenoxyphenyl)methylsulfanyl]-1H-benzimidazole has a molecular weight of 362.45 g/mol, XLogP of 5.66, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-2-[(3-phenoxyphenyl)methylsulfanyl]-1H-benzimidazole is sourced from PubChem (CID 56954013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).