octyl 2-[(4-ethylsulfanyl-3-methyl-2-pyridinyl)methylsulfinyl]benzimidazole-1-carboxylate

C25H33N3O3S2 — CID 14877916

IUPACoctyl 2-[(4-ethylsulfanyl-3-methyl-2-pyridinyl)methylsulfinyl]benzimidazole-1-carboxylate
SMILESCCCCCCCCOC(=O)n1c(S(=O)Cc2nccc(SCC)c2C)nc2ccccc21
InChIInChI=1S/C25H33N3O3S2/c1-4-6-7-8-9-12-17-31-25(29)28-22-14-11-10-13-20(22)27-24(28)33(30)18-21-19(3)23(32-5-2)15-16-26-21/h10-11,13-16H,4-9,12,17-18H2,1-3H3
InChIKeyHYVVEXDJFTXTMS-UHFFFAOYSA-N
MW487.69 g/mol
LogP6.50
Rot. Bonds12

About octyl 2-[(4-ethylsulfanyl-3-methyl-2-pyridinyl)methylsulfinyl]benzimidazole-1-carboxylate

octyl 2-[(4-ethylsulfanyl-3-methyl-2-pyridinyl)methylsulfinyl]benzimidazole-1-carboxylate (PubChem CID 14877916) has the molecular formula C25H33N3O3S2 and a molecular weight of 487.69 g/mol. Its IUPAC name is octyl 2-[(4-ethylsulfanyl-3-methyl-2-pyridinyl)methylsulfinyl]benzimidazole-1-carboxylate.

Molecular Properties

Compound Nameoctyl 2-[(4-ethylsulfanyl-3-methyl-2-pyridinyl)methylsulfinyl]benzimidazole-1-carboxylate
PubChem CID14877916
Molecular FormulaC25H33N3O3S2
Molecular Weight487.69 g/mol
Exact Mass487.20
IUPAC Nameoctyl 2-[(4-ethylsulfanyl-3-methyl-2-pyridinyl)methylsulfinyl]benzimidazole-1-carboxylate
SMILESCCCCCCCCOC(=O)n1c(S(=O)Cc2nccc(SCC)c2C)nc2ccccc21
InChIInChI=1S/C25H33N3O3S2/c1-4-6-7-8-9-12-17-31-25(29)28-22-14-11-10-13-20(22)27-24(28)33(30)18-21-19(3)23(32-5-2)15-16-26-21/h10-11,13-16H,4-9,12,17-18H2,1-3H3
InChIKeyHYVVEXDJFTXTMS-UHFFFAOYSA-N
XLogP6.50
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.69
LogP ≤ 56.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of octyl 2-[(4-ethylsulfanyl-3-methyl-2-pyridinyl)methylsulfinyl]benzimidazole-1-carboxylate?
The IUPAC name of octyl 2-[(4-ethylsulfanyl-3-methyl-2-pyridinyl)methylsulfinyl]benzimidazole-1-carboxylate (CID 14877916) is octyl 2-[(4-ethylsulfanyl-3-methyl-2-pyridinyl)methylsulfinyl]benzimidazole-1-carboxylate.
What is the SMILES notation for octyl 2-[(4-ethylsulfanyl-3-methyl-2-pyridinyl)methylsulfinyl]benzimidazole-1-carboxylate?
The canonical SMILES for octyl 2-[(4-ethylsulfanyl-3-methyl-2-pyridinyl)methylsulfinyl]benzimidazole-1-carboxylate is CCCCCCCCOC(=O)n1c(S(=O)Cc2nccc(SCC)c2C)nc2ccccc21.
What is the InChIKey of octyl 2-[(4-ethylsulfanyl-3-methyl-2-pyridinyl)methylsulfinyl]benzimidazole-1-carboxylate?
The InChIKey is HYVVEXDJFTXTMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O3S2/c1-4-6-7-8-9-12-17-31-25(29)28-22-14-11-10-13-20(22)27-24(28)33(30)18-21-19(3)23(32-5-2)15-16-26-21/h10-11,13-16H,4-9,12,17-18H2,1-3H3.
What are the key properties of octyl 2-[(4-ethylsulfanyl-3-methyl-2-pyridinyl)methylsulfinyl]benzimidazole-1-carboxylate?
octyl 2-[(4-ethylsulfanyl-3-methyl-2-pyridinyl)methylsulfinyl]benzimidazole-1-carboxylate has a molecular weight of 487.69 g/mol, XLogP of 6.50, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for octyl 2-[(4-ethylsulfanyl-3-methyl-2-pyridinyl)methylsulfinyl]benzimidazole-1-carboxylate is sourced from PubChem (CID 14877916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).