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

C20H25N3O2S2 — CID 14894190

IUPAC1-(2-ethoxyethyl)-2-[(4-ethylsulfanyl-3-methyl-2-pyridinyl)methylsulfinyl]benzimidazole
SMILESCCOCCn1c(S(=O)Cc2nccc(SCC)c2C)nc2ccccc21
InChIInChI=1S/C20H25N3O2S2/c1-4-25-13-12-23-18-9-7-6-8-16(18)22-20(23)27(24)14-17-15(3)19(26-5-2)10-11-21-17/h6-11H,4-5,12-14H2,1-3H3
InChIKeyYIGAFYBJFIMEHZ-UHFFFAOYSA-N
MW403.57 g/mol
LogP4.20
Rot. Bonds9

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

1-(2-ethoxyethyl)-2-[(4-ethylsulfanyl-3-methyl-2-pyridinyl)methylsulfinyl]benzimidazole (PubChem CID 14894190) has the molecular formula C20H25N3O2S2 and a molecular weight of 403.57 g/mol. Its IUPAC name is 1-(2-ethoxyethyl)-2-[(4-ethylsulfanyl-3-methyl-2-pyridinyl)methylsulfinyl]benzimidazole.

Molecular Properties

Compound Name1-(2-ethoxyethyl)-2-[(4-ethylsulfanyl-3-methyl-2-pyridinyl)methylsulfinyl]benzimidazole
PubChem CID14894190
Molecular FormulaC20H25N3O2S2
Molecular Weight403.57 g/mol
Exact Mass403.14
IUPAC Name1-(2-ethoxyethyl)-2-[(4-ethylsulfanyl-3-methyl-2-pyridinyl)methylsulfinyl]benzimidazole
SMILESCCOCCn1c(S(=O)Cc2nccc(SCC)c2C)nc2ccccc21
InChIInChI=1S/C20H25N3O2S2/c1-4-25-13-12-23-18-9-7-6-8-16(18)22-20(23)27(24)14-17-15(3)19(26-5-2)10-11-21-17/h6-11H,4-5,12-14H2,1-3H3
InChIKeyYIGAFYBJFIMEHZ-UHFFFAOYSA-N
XLogP4.20
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.57
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 1-(2-ethoxyethyl)-2-[(4-ethylsulfanyl-3-methyl-2-pyridinyl)methylsulfinyl]benzimidazole?
The IUPAC name of 1-(2-ethoxyethyl)-2-[(4-ethylsulfanyl-3-methyl-2-pyridinyl)methylsulfinyl]benzimidazole (CID 14894190) is 1-(2-ethoxyethyl)-2-[(4-ethylsulfanyl-3-methyl-2-pyridinyl)methylsulfinyl]benzimidazole.
What is the SMILES notation for 1-(2-ethoxyethyl)-2-[(4-ethylsulfanyl-3-methyl-2-pyridinyl)methylsulfinyl]benzimidazole?
The canonical SMILES for 1-(2-ethoxyethyl)-2-[(4-ethylsulfanyl-3-methyl-2-pyridinyl)methylsulfinyl]benzimidazole is CCOCCn1c(S(=O)Cc2nccc(SCC)c2C)nc2ccccc21.
What is the InChIKey of 1-(2-ethoxyethyl)-2-[(4-ethylsulfanyl-3-methyl-2-pyridinyl)methylsulfinyl]benzimidazole?
The InChIKey is YIGAFYBJFIMEHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O2S2/c1-4-25-13-12-23-18-9-7-6-8-16(18)22-20(23)27(24)14-17-15(3)19(26-5-2)10-11-21-17/h6-11H,4-5,12-14H2,1-3H3.
What are the key properties of 1-(2-ethoxyethyl)-2-[(4-ethylsulfanyl-3-methyl-2-pyridinyl)methylsulfinyl]benzimidazole?
1-(2-ethoxyethyl)-2-[(4-ethylsulfanyl-3-methyl-2-pyridinyl)methylsulfinyl]benzimidazole has a molecular weight of 403.57 g/mol, XLogP of 4.20, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethoxyethyl)-2-[(4-ethylsulfanyl-3-methyl-2-pyridinyl)methylsulfinyl]benzimidazole is sourced from PubChem (CID 14894190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).