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

C24H23N3O3S2 — CID 14877910

IUPACbenzyl 2-[(4-ethylsulfanyl-3-methyl-2-pyridinyl)methylsulfinyl]benzimidazole-1-carboxylate
SMILESCCSc1ccnc(CS(=O)c2nc3ccccc3n2C(=O)OCc2ccccc2)c1C
InChIInChI=1S/C24H23N3O3S2/c1-3-31-22-13-14-25-20(17(22)2)16-32(29)23-26-19-11-7-8-12-21(19)27(23)24(28)30-15-18-9-5-4-6-10-18/h4-14H,3,15-16H2,1-2H3
InChIKeyUMNPNRWGHUHFDS-UHFFFAOYSA-N
MW465.60 g/mol
LogP5.34
Rot. Bonds7

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

benzyl 2-[(4-ethylsulfanyl-3-methyl-2-pyridinyl)methylsulfinyl]benzimidazole-1-carboxylate (PubChem CID 14877910) has the molecular formula C24H23N3O3S2 and a molecular weight of 465.60 g/mol. Its IUPAC name is benzyl 2-[(4-ethylsulfanyl-3-methyl-2-pyridinyl)methylsulfinyl]benzimidazole-1-carboxylate.

Molecular Properties

Compound Namebenzyl 2-[(4-ethylsulfanyl-3-methyl-2-pyridinyl)methylsulfinyl]benzimidazole-1-carboxylate
PubChem CID14877910
Molecular FormulaC24H23N3O3S2
Molecular Weight465.60 g/mol
Exact Mass465.12
IUPAC Namebenzyl 2-[(4-ethylsulfanyl-3-methyl-2-pyridinyl)methylsulfinyl]benzimidazole-1-carboxylate
SMILESCCSc1ccnc(CS(=O)c2nc3ccccc3n2C(=O)OCc2ccccc2)c1C
InChIInChI=1S/C24H23N3O3S2/c1-3-31-22-13-14-25-20(17(22)2)16-32(29)23-26-19-11-7-8-12-21(19)27(23)24(28)30-15-18-9-5-4-6-10-18/h4-14H,3,15-16H2,1-2H3
InChIKeyUMNPNRWGHUHFDS-UHFFFAOYSA-N
XLogP5.34
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.60
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of benzyl 2-[(4-ethylsulfanyl-3-methyl-2-pyridinyl)methylsulfinyl]benzimidazole-1-carboxylate?
The IUPAC name of benzyl 2-[(4-ethylsulfanyl-3-methyl-2-pyridinyl)methylsulfinyl]benzimidazole-1-carboxylate (CID 14877910) is benzyl 2-[(4-ethylsulfanyl-3-methyl-2-pyridinyl)methylsulfinyl]benzimidazole-1-carboxylate.
What is the SMILES notation for benzyl 2-[(4-ethylsulfanyl-3-methyl-2-pyridinyl)methylsulfinyl]benzimidazole-1-carboxylate?
The canonical SMILES for benzyl 2-[(4-ethylsulfanyl-3-methyl-2-pyridinyl)methylsulfinyl]benzimidazole-1-carboxylate is CCSc1ccnc(CS(=O)c2nc3ccccc3n2C(=O)OCc2ccccc2)c1C.
What is the InChIKey of benzyl 2-[(4-ethylsulfanyl-3-methyl-2-pyridinyl)methylsulfinyl]benzimidazole-1-carboxylate?
The InChIKey is UMNPNRWGHUHFDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O3S2/c1-3-31-22-13-14-25-20(17(22)2)16-32(29)23-26-19-11-7-8-12-21(19)27(23)24(28)30-15-18-9-5-4-6-10-18/h4-14H,3,15-16H2,1-2H3.
What are the key properties of benzyl 2-[(4-ethylsulfanyl-3-methyl-2-pyridinyl)methylsulfinyl]benzimidazole-1-carboxylate?
benzyl 2-[(4-ethylsulfanyl-3-methyl-2-pyridinyl)methylsulfinyl]benzimidazole-1-carboxylate has a molecular weight of 465.60 g/mol, XLogP of 5.34, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[(4-ethylsulfanyl-3-methyl-2-pyridinyl)methylsulfinyl]benzimidazole-1-carboxylate is sourced from PubChem (CID 14877910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).