6-methoxy-2-[(5-methyl-4-phenylmethoxy-2-pyridinyl)methylsulfanyl]-1H-benzimidazole

C22H21N3O2S — CID 70473916

IUPAC6-methoxy-2-[(5-methyl-4-phenylmethoxy-2-pyridinyl)methylsulfanyl]-1H-benzimidazole
SMILESCOc1ccc2nc(SCc3cc(OCc4ccccc4)c(C)cn3)[nH]c2c1
InChIInChI=1S/C22H21N3O2S/c1-15-12-23-17(10-21(15)27-13-16-6-4-3-5-7-16)14-28-22-24-19-9-8-18(26-2)11-20(19)25-22/h3-12H,13-14H2,1-2H3,(H,24,25)
InChIKeyHKUGBABIHHCDCE-UHFFFAOYSA-N
MW391.50 g/mol
LogP5.15
Rot. Bonds7

About 6-methoxy-2-[(5-methyl-4-phenylmethoxy-2-pyridinyl)methylsulfanyl]-1H-benzimidazole

6-methoxy-2-[(5-methyl-4-phenylmethoxy-2-pyridinyl)methylsulfanyl]-1H-benzimidazole (PubChem CID 70473916) has the molecular formula C22H21N3O2S and a molecular weight of 391.50 g/mol. Its IUPAC name is 6-methoxy-2-[(5-methyl-4-phenylmethoxy-2-pyridinyl)methylsulfanyl]-1H-benzimidazole.

Molecular Properties

Compound Name6-methoxy-2-[(5-methyl-4-phenylmethoxy-2-pyridinyl)methylsulfanyl]-1H-benzimidazole
PubChem CID70473916
Molecular FormulaC22H21N3O2S
Molecular Weight391.50 g/mol
Exact Mass391.14
IUPAC Name6-methoxy-2-[(5-methyl-4-phenylmethoxy-2-pyridinyl)methylsulfanyl]-1H-benzimidazole
SMILESCOc1ccc2nc(SCc3cc(OCc4ccccc4)c(C)cn3)[nH]c2c1
InChIInChI=1S/C22H21N3O2S/c1-15-12-23-17(10-21(15)27-13-16-6-4-3-5-7-16)14-28-22-24-19-9-8-18(26-2)11-20(19)25-22/h3-12H,13-14H2,1-2H3,(H,24,25)
InChIKeyHKUGBABIHHCDCE-UHFFFAOYSA-N
XLogP5.15
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.50
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-methoxy-2-[(5-methyl-4-phenylmethoxy-2-pyridinyl)methylsulfanyl]-1H-benzimidazole?
The IUPAC name of 6-methoxy-2-[(5-methyl-4-phenylmethoxy-2-pyridinyl)methylsulfanyl]-1H-benzimidazole (CID 70473916) is 6-methoxy-2-[(5-methyl-4-phenylmethoxy-2-pyridinyl)methylsulfanyl]-1H-benzimidazole.
What is the SMILES notation for 6-methoxy-2-[(5-methyl-4-phenylmethoxy-2-pyridinyl)methylsulfanyl]-1H-benzimidazole?
The canonical SMILES for 6-methoxy-2-[(5-methyl-4-phenylmethoxy-2-pyridinyl)methylsulfanyl]-1H-benzimidazole is COc1ccc2nc(SCc3cc(OCc4ccccc4)c(C)cn3)[nH]c2c1.
What is the InChIKey of 6-methoxy-2-[(5-methyl-4-phenylmethoxy-2-pyridinyl)methylsulfanyl]-1H-benzimidazole?
The InChIKey is HKUGBABIHHCDCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O2S/c1-15-12-23-17(10-21(15)27-13-16-6-4-3-5-7-16)14-28-22-24-19-9-8-18(26-2)11-20(19)25-22/h3-12H,13-14H2,1-2H3,(H,24,25).
What are the key properties of 6-methoxy-2-[(5-methyl-4-phenylmethoxy-2-pyridinyl)methylsulfanyl]-1H-benzimidazole?
6-methoxy-2-[(5-methyl-4-phenylmethoxy-2-pyridinyl)methylsulfanyl]-1H-benzimidazole has a molecular weight of 391.50 g/mol, XLogP of 5.15, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-2-[(5-methyl-4-phenylmethoxy-2-pyridinyl)methylsulfanyl]-1H-benzimidazole is sourced from PubChem (CID 70473916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).