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

C19H19N3O3S2 — CID 14877914

IUPACethenyl 2-[(4-ethylsulfanyl-3-methyl-2-pyridinyl)methylsulfinyl]benzimidazole-1-carboxylate
SMILESC=COC(=O)n1c(S(=O)Cc2nccc(SCC)c2C)nc2ccccc21
InChIInChI=1S/C19H19N3O3S2/c1-4-25-19(23)22-16-9-7-6-8-14(16)21-18(22)27(24)12-15-13(3)17(26-5-2)10-11-20-15/h4,6-11H,1,5,12H2,2-3H3
InChIKeySDLOERKJJNIIBC-UHFFFAOYSA-N
MW401.51 g/mol
LogP4.29
Rot. Bonds6

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

ethenyl 2-[(4-ethylsulfanyl-3-methyl-2-pyridinyl)methylsulfinyl]benzimidazole-1-carboxylate (PubChem CID 14877914) has the molecular formula C19H19N3O3S2 and a molecular weight of 401.51 g/mol. Its IUPAC name is ethenyl 2-[(4-ethylsulfanyl-3-methyl-2-pyridinyl)methylsulfinyl]benzimidazole-1-carboxylate.

Molecular Properties

Compound Nameethenyl 2-[(4-ethylsulfanyl-3-methyl-2-pyridinyl)methylsulfinyl]benzimidazole-1-carboxylate
PubChem CID14877914
Molecular FormulaC19H19N3O3S2
Molecular Weight401.51 g/mol
Exact Mass401.09
IUPAC Nameethenyl 2-[(4-ethylsulfanyl-3-methyl-2-pyridinyl)methylsulfinyl]benzimidazole-1-carboxylate
SMILESC=COC(=O)n1c(S(=O)Cc2nccc(SCC)c2C)nc2ccccc21
InChIInChI=1S/C19H19N3O3S2/c1-4-25-19(23)22-16-9-7-6-8-14(16)21-18(22)27(24)12-15-13(3)17(26-5-2)10-11-20-15/h4,6-11H,1,5,12H2,2-3H3
InChIKeySDLOERKJJNIIBC-UHFFFAOYSA-N
XLogP4.29
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethenyl 2-[(4-ethylsulfanyl-3-methyl-2-pyridinyl)methylsulfinyl]benzimidazole-1-carboxylate?
The IUPAC name of ethenyl 2-[(4-ethylsulfanyl-3-methyl-2-pyridinyl)methylsulfinyl]benzimidazole-1-carboxylate (CID 14877914) is ethenyl 2-[(4-ethylsulfanyl-3-methyl-2-pyridinyl)methylsulfinyl]benzimidazole-1-carboxylate.
What is the SMILES notation for ethenyl 2-[(4-ethylsulfanyl-3-methyl-2-pyridinyl)methylsulfinyl]benzimidazole-1-carboxylate?
The canonical SMILES for ethenyl 2-[(4-ethylsulfanyl-3-methyl-2-pyridinyl)methylsulfinyl]benzimidazole-1-carboxylate is C=COC(=O)n1c(S(=O)Cc2nccc(SCC)c2C)nc2ccccc21.
What is the InChIKey of ethenyl 2-[(4-ethylsulfanyl-3-methyl-2-pyridinyl)methylsulfinyl]benzimidazole-1-carboxylate?
The InChIKey is SDLOERKJJNIIBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O3S2/c1-4-25-19(23)22-16-9-7-6-8-14(16)21-18(22)27(24)12-15-13(3)17(26-5-2)10-11-20-15/h4,6-11H,1,5,12H2,2-3H3.
What are the key properties of ethenyl 2-[(4-ethylsulfanyl-3-methyl-2-pyridinyl)methylsulfinyl]benzimidazole-1-carboxylate?
ethenyl 2-[(4-ethylsulfanyl-3-methyl-2-pyridinyl)methylsulfinyl]benzimidazole-1-carboxylate has a molecular weight of 401.51 g/mol, XLogP of 4.29, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethenyl 2-[(4-ethylsulfanyl-3-methyl-2-pyridinyl)methylsulfinyl]benzimidazole-1-carboxylate is sourced from PubChem (CID 14877914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).