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

C19H21N3O3S2 — CID 14877909

IUPACethyl 2-[(4-ethylsulfanyl-3-methyl-2-pyridinyl)methylsulfinyl]benzimidazole-1-carboxylate
SMILESCCOC(=O)n1c(S(=O)Cc2nccc(SCC)c2C)nc2ccccc21
InChIInChI=1S/C19H21N3O3S2/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/h6-11H,4-5,12H2,1-3H3
InChIKeyPKLJRWZFZCJLDM-UHFFFAOYSA-N
MW403.53 g/mol
LogP4.16
Rot. Bonds6

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

ethyl 2-[(4-ethylsulfanyl-3-methyl-2-pyridinyl)methylsulfinyl]benzimidazole-1-carboxylate (PubChem CID 14877909) has the molecular formula C19H21N3O3S2 and a molecular weight of 403.53 g/mol. Its IUPAC name is ethyl 2-[(4-ethylsulfanyl-3-methyl-2-pyridinyl)methylsulfinyl]benzimidazole-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(4-ethylsulfanyl-3-methyl-2-pyridinyl)methylsulfinyl]benzimidazole-1-carboxylate
PubChem CID14877909
Molecular FormulaC19H21N3O3S2
Molecular Weight403.53 g/mol
Exact Mass403.10
IUPAC Nameethyl 2-[(4-ethylsulfanyl-3-methyl-2-pyridinyl)methylsulfinyl]benzimidazole-1-carboxylate
SMILESCCOC(=O)n1c(S(=O)Cc2nccc(SCC)c2C)nc2ccccc21
InChIInChI=1S/C19H21N3O3S2/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/h6-11H,4-5,12H2,1-3H3
InChIKeyPKLJRWZFZCJLDM-UHFFFAOYSA-N
XLogP4.16
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.53
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4-ethylsulfanyl-3-methyl-2-pyridinyl)methylsulfinyl]benzimidazole-1-carboxylate?
The IUPAC name of ethyl 2-[(4-ethylsulfanyl-3-methyl-2-pyridinyl)methylsulfinyl]benzimidazole-1-carboxylate (CID 14877909) is ethyl 2-[(4-ethylsulfanyl-3-methyl-2-pyridinyl)methylsulfinyl]benzimidazole-1-carboxylate.
What is the SMILES notation for ethyl 2-[(4-ethylsulfanyl-3-methyl-2-pyridinyl)methylsulfinyl]benzimidazole-1-carboxylate?
The canonical SMILES for ethyl 2-[(4-ethylsulfanyl-3-methyl-2-pyridinyl)methylsulfinyl]benzimidazole-1-carboxylate is CCOC(=O)n1c(S(=O)Cc2nccc(SCC)c2C)nc2ccccc21.
What is the InChIKey of ethyl 2-[(4-ethylsulfanyl-3-methyl-2-pyridinyl)methylsulfinyl]benzimidazole-1-carboxylate?
The InChIKey is PKLJRWZFZCJLDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O3S2/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/h6-11H,4-5,12H2,1-3H3.
What are the key properties of ethyl 2-[(4-ethylsulfanyl-3-methyl-2-pyridinyl)methylsulfinyl]benzimidazole-1-carboxylate?
ethyl 2-[(4-ethylsulfanyl-3-methyl-2-pyridinyl)methylsulfinyl]benzimidazole-1-carboxylate has a molecular weight of 403.53 g/mol, XLogP of 4.16, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4-ethylsulfanyl-3-methyl-2-pyridinyl)methylsulfinyl]benzimidazole-1-carboxylate is sourced from PubChem (CID 14877909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).