2-[(4-methoxy-3-methyl-2-pyridinyl)methylsulfinyl]-1-phenylsulfanylperoxybenzimidazole

C21H19N3O4S2 — CID 59316691

IUPAC2-[(4-methoxy-3-methyl-2-pyridinyl)methylsulfinyl]-1-phenylsulfanylperoxybenzimidazole
SMILESCOc1ccnc(CS(=O)c2nc3ccccc3n2OOSc2ccccc2)c1C
InChIInChI=1S/C21H19N3O4S2/c1-15-18(22-13-12-20(15)26-2)14-30(25)21-23-17-10-6-7-11-19(17)24(21)27-28-29-16-8-4-3-5-9-16/h3-13H,14H2,1-2H3
InChIKeyCTPKBZXCHOFKTL-UHFFFAOYSA-N
MW441.53 g/mol
LogP4.12
Rot. Bonds8

About 2-[(4-methoxy-3-methyl-2-pyridinyl)methylsulfinyl]-1-phenylsulfanylperoxybenzimidazole

2-[(4-methoxy-3-methyl-2-pyridinyl)methylsulfinyl]-1-phenylsulfanylperoxybenzimidazole (PubChem CID 59316691) has the molecular formula C21H19N3O4S2 and a molecular weight of 441.53 g/mol. Its IUPAC name is 2-[(4-methoxy-3-methyl-2-pyridinyl)methylsulfinyl]-1-phenylsulfanylperoxybenzimidazole.

Molecular Properties

Compound Name2-[(4-methoxy-3-methyl-2-pyridinyl)methylsulfinyl]-1-phenylsulfanylperoxybenzimidazole
PubChem CID59316691
Molecular FormulaC21H19N3O4S2
Molecular Weight441.53 g/mol
Exact Mass441.08
IUPAC Name2-[(4-methoxy-3-methyl-2-pyridinyl)methylsulfinyl]-1-phenylsulfanylperoxybenzimidazole
SMILESCOc1ccnc(CS(=O)c2nc3ccccc3n2OOSc2ccccc2)c1C
InChIInChI=1S/C21H19N3O4S2/c1-15-18(22-13-12-20(15)26-2)14-30(25)21-23-17-10-6-7-11-19(17)24(21)27-28-29-16-8-4-3-5-9-16/h3-13H,14H2,1-2H3
InChIKeyCTPKBZXCHOFKTL-UHFFFAOYSA-N
XLogP4.12
TPSA75.47 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.53
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-methoxy-3-methyl-2-pyridinyl)methylsulfinyl]-1-phenylsulfanylperoxybenzimidazole?
The IUPAC name of 2-[(4-methoxy-3-methyl-2-pyridinyl)methylsulfinyl]-1-phenylsulfanylperoxybenzimidazole (CID 59316691) is 2-[(4-methoxy-3-methyl-2-pyridinyl)methylsulfinyl]-1-phenylsulfanylperoxybenzimidazole.
What is the SMILES notation for 2-[(4-methoxy-3-methyl-2-pyridinyl)methylsulfinyl]-1-phenylsulfanylperoxybenzimidazole?
The canonical SMILES for 2-[(4-methoxy-3-methyl-2-pyridinyl)methylsulfinyl]-1-phenylsulfanylperoxybenzimidazole is COc1ccnc(CS(=O)c2nc3ccccc3n2OOSc2ccccc2)c1C.
What is the InChIKey of 2-[(4-methoxy-3-methyl-2-pyridinyl)methylsulfinyl]-1-phenylsulfanylperoxybenzimidazole?
The InChIKey is CTPKBZXCHOFKTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O4S2/c1-15-18(22-13-12-20(15)26-2)14-30(25)21-23-17-10-6-7-11-19(17)24(21)27-28-29-16-8-4-3-5-9-16/h3-13H,14H2,1-2H3.
What are the key properties of 2-[(4-methoxy-3-methyl-2-pyridinyl)methylsulfinyl]-1-phenylsulfanylperoxybenzimidazole?
2-[(4-methoxy-3-methyl-2-pyridinyl)methylsulfinyl]-1-phenylsulfanylperoxybenzimidazole has a molecular weight of 441.53 g/mol, XLogP of 4.12, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methoxy-3-methyl-2-pyridinyl)methylsulfinyl]-1-phenylsulfanylperoxybenzimidazole is sourced from PubChem (CID 59316691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).