6-ethoxy-2-[(4-ethylsulfanyl-3-methyl-2-pyridinyl)methylsulfanyl]-1H-benzimidazole

C18H21N3OS2 — CID 139635715

IUPAC6-ethoxy-2-[(4-ethylsulfanyl-3-methyl-2-pyridinyl)methylsulfanyl]-1H-benzimidazole
SMILESCCOc1ccc2nc(SCc3nccc(SCC)c3C)[nH]c2c1
InChIInChI=1S/C18H21N3OS2/c1-4-22-13-6-7-14-15(10-13)21-18(20-14)24-11-16-12(3)17(23-5-2)8-9-19-16/h6-10H,4-5,11H2,1-3H3,(H,20,21)
InChIKeyIRRQHSKSVBRBRB-UHFFFAOYSA-N
MW359.52 g/mol
LogP5.07
Rot. Bonds7

About 6-ethoxy-2-[(4-ethylsulfanyl-3-methyl-2-pyridinyl)methylsulfanyl]-1H-benzimidazole

6-ethoxy-2-[(4-ethylsulfanyl-3-methyl-2-pyridinyl)methylsulfanyl]-1H-benzimidazole (PubChem CID 139635715) has the molecular formula C18H21N3OS2 and a molecular weight of 359.52 g/mol. Its IUPAC name is 6-ethoxy-2-[(4-ethylsulfanyl-3-methyl-2-pyridinyl)methylsulfanyl]-1H-benzimidazole.

Molecular Properties

Compound Name6-ethoxy-2-[(4-ethylsulfanyl-3-methyl-2-pyridinyl)methylsulfanyl]-1H-benzimidazole
PubChem CID139635715
Molecular FormulaC18H21N3OS2
Molecular Weight359.52 g/mol
Exact Mass359.11
IUPAC Name6-ethoxy-2-[(4-ethylsulfanyl-3-methyl-2-pyridinyl)methylsulfanyl]-1H-benzimidazole
SMILESCCOc1ccc2nc(SCc3nccc(SCC)c3C)[nH]c2c1
InChIInChI=1S/C18H21N3OS2/c1-4-22-13-6-7-14-15(10-13)21-18(20-14)24-11-16-12(3)17(23-5-2)8-9-19-16/h6-10H,4-5,11H2,1-3H3,(H,20,21)
InChIKeyIRRQHSKSVBRBRB-UHFFFAOYSA-N
XLogP5.07
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.52
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6-ethoxy-2-ethylsulfanyl-1H-benzimidazole;hydrochloride
CID 5344707
2-[(4-benzylsulfanyl-3-methyl-2-pyridinyl)methylsulfanyl]-6-(2,2,2-trifluoroethoxy)-1H-benzimidazole
CID 54348236
6-ethoxy-2-(pyrimidin-2-ylmethylsulfanyl)-1H-benzimidazole
CID 99794984
2-[[3-methyl-4-(2-methylprop-2-enylsulfanyl)-2-pyridinyl]methylsulfanyl]-6-(2,2,2-trifluoroethoxy)-1H-benzimidazole
CID 54488497
6-ethoxy-2-ethylsulfanyl-1H-benzimidazole;hypochlorous acid
CID 159344555
6-methoxy-2-[[3-methyl-4-[4-(4-methylphenyl)butylsulfanyl]-2-pyridinyl]methylsulfanyl]-1H-benzimidazole
CID 54082493
6-methoxy-2-[[3-methyl-4-[5-(4-methylphenyl)pentylsulfanyl]-2-pyridinyl]methylsulfanyl]-1H-benzimidazole
CID 54370139
6-ethoxy-2-[(3-methylphenyl)methylsulfanyl]-1H-benzimidazole
CID 23739518
2-[[4-(1-ethoxyethoxy)-3-methyl-2-pyridinyl]methylsulfanyl]-6-methyl-1H-benzimidazole
CID 19710077
6-ethoxy-2-[(4-iodophenyl)methylsulfanyl]-1H-benzimidazole
CID 65491332
2-[(2,6-dichlorophenyl)methylsulfanyl]-6-ethoxy-1H-benzimidazole
CID 4666829
6-ethoxy-2-[2-(4-ethoxyphenoxy)ethylsulfanyl]-1H-benzimidazole
CID 5169709

Frequently Asked Questions

What is the IUPAC name of 6-ethoxy-2-[(4-ethylsulfanyl-3-methyl-2-pyridinyl)methylsulfanyl]-1H-benzimidazole?
The IUPAC name of 6-ethoxy-2-[(4-ethylsulfanyl-3-methyl-2-pyridinyl)methylsulfanyl]-1H-benzimidazole (CID 139635715) is 6-ethoxy-2-[(4-ethylsulfanyl-3-methyl-2-pyridinyl)methylsulfanyl]-1H-benzimidazole.
What is the SMILES notation for 6-ethoxy-2-[(4-ethylsulfanyl-3-methyl-2-pyridinyl)methylsulfanyl]-1H-benzimidazole?
The canonical SMILES for 6-ethoxy-2-[(4-ethylsulfanyl-3-methyl-2-pyridinyl)methylsulfanyl]-1H-benzimidazole is CCOc1ccc2nc(SCc3nccc(SCC)c3C)[nH]c2c1.
What is the InChIKey of 6-ethoxy-2-[(4-ethylsulfanyl-3-methyl-2-pyridinyl)methylsulfanyl]-1H-benzimidazole?
The InChIKey is IRRQHSKSVBRBRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3OS2/c1-4-22-13-6-7-14-15(10-13)21-18(20-14)24-11-16-12(3)17(23-5-2)8-9-19-16/h6-10H,4-5,11H2,1-3H3,(H,20,21).
What are the key properties of 6-ethoxy-2-[(4-ethylsulfanyl-3-methyl-2-pyridinyl)methylsulfanyl]-1H-benzimidazole?
6-ethoxy-2-[(4-ethylsulfanyl-3-methyl-2-pyridinyl)methylsulfanyl]-1H-benzimidazole has a molecular weight of 359.52 g/mol, XLogP of 5.07, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethoxy-2-[(4-ethylsulfanyl-3-methyl-2-pyridinyl)methylsulfanyl]-1H-benzimidazole is sourced from PubChem (CID 139635715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).