ethyl 1-(2-methoxyethyl)-2-[(2-methylnaphthalen-1-yl)methylsulfanyl]benzimidazole-5-carboxylate

C25H26N2O3S — CID 46101871

IUPACethyl 1-(2-methoxyethyl)-2-[(2-methylnaphthalen-1-yl)methylsulfanyl]benzimidazole-5-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)nc(SCc1c(C)ccc3ccccc13)n2CCOC
InChIInChI=1S/C25H26N2O3S/c1-4-30-24(28)19-11-12-23-22(15-19)26-25(27(23)13-14-29-3)31-16-21-17(2)9-10-18-7-5-6-8-20(18)21/h5-12,15H,4,13-14,16H2,1-3H3
InChIKeyCCZBZTCKQZCOLY-UHFFFAOYSA-N
MW434.56 g/mol
LogP5.61
Rot. Bonds8

About ethyl 1-(2-methoxyethyl)-2-[(2-methylnaphthalen-1-yl)methylsulfanyl]benzimidazole-5-carboxylate

ethyl 1-(2-methoxyethyl)-2-[(2-methylnaphthalen-1-yl)methylsulfanyl]benzimidazole-5-carboxylate (PubChem CID 46101871) has the molecular formula C25H26N2O3S and a molecular weight of 434.56 g/mol. Its IUPAC name is ethyl 1-(2-methoxyethyl)-2-[(2-methylnaphthalen-1-yl)methylsulfanyl]benzimidazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 1-(2-methoxyethyl)-2-[(2-methylnaphthalen-1-yl)methylsulfanyl]benzimidazole-5-carboxylate
PubChem CID46101871
Molecular FormulaC25H26N2O3S
Molecular Weight434.56 g/mol
Exact Mass434.17
IUPAC Nameethyl 1-(2-methoxyethyl)-2-[(2-methylnaphthalen-1-yl)methylsulfanyl]benzimidazole-5-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)nc(SCc1c(C)ccc3ccccc13)n2CCOC
InChIInChI=1S/C25H26N2O3S/c1-4-30-24(28)19-11-12-23-22(15-19)26-25(27(23)13-14-29-3)31-16-21-17(2)9-10-18-7-5-6-8-20(18)21/h5-12,15H,4,13-14,16H2,1-3H3
InChIKeyCCZBZTCKQZCOLY-UHFFFAOYSA-N
XLogP5.61
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.56
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(2-methoxyethyl)-2-[(2-methylnaphthalen-1-yl)methylsulfanyl]benzimidazole-5-carboxylate?
The IUPAC name of ethyl 1-(2-methoxyethyl)-2-[(2-methylnaphthalen-1-yl)methylsulfanyl]benzimidazole-5-carboxylate (CID 46101871) is ethyl 1-(2-methoxyethyl)-2-[(2-methylnaphthalen-1-yl)methylsulfanyl]benzimidazole-5-carboxylate.
What is the SMILES notation for ethyl 1-(2-methoxyethyl)-2-[(2-methylnaphthalen-1-yl)methylsulfanyl]benzimidazole-5-carboxylate?
The canonical SMILES for ethyl 1-(2-methoxyethyl)-2-[(2-methylnaphthalen-1-yl)methylsulfanyl]benzimidazole-5-carboxylate is CCOC(=O)c1ccc2c(c1)nc(SCc1c(C)ccc3ccccc13)n2CCOC.
What is the InChIKey of ethyl 1-(2-methoxyethyl)-2-[(2-methylnaphthalen-1-yl)methylsulfanyl]benzimidazole-5-carboxylate?
The InChIKey is CCZBZTCKQZCOLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O3S/c1-4-30-24(28)19-11-12-23-22(15-19)26-25(27(23)13-14-29-3)31-16-21-17(2)9-10-18-7-5-6-8-20(18)21/h5-12,15H,4,13-14,16H2,1-3H3.
What are the key properties of ethyl 1-(2-methoxyethyl)-2-[(2-methylnaphthalen-1-yl)methylsulfanyl]benzimidazole-5-carboxylate?
ethyl 1-(2-methoxyethyl)-2-[(2-methylnaphthalen-1-yl)methylsulfanyl]benzimidazole-5-carboxylate has a molecular weight of 434.56 g/mol, XLogP of 5.61, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(2-methoxyethyl)-2-[(2-methylnaphthalen-1-yl)methylsulfanyl]benzimidazole-5-carboxylate is sourced from PubChem (CID 46101871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).