ethyl 2-[(2,6-difluoro-3-methylphenyl)methylsulfanyl]-1-[2-(4-methoxyphenyl)ethyl]benzimidazole-5-carboxylate

C27H26F2N2O3S — CID 46101737

IUPACethyl 2-[(2,6-difluoro-3-methylphenyl)methylsulfanyl]-1-[2-(4-methoxyphenyl)ethyl]benzimidazole-5-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)nc(SCc1c(F)ccc(C)c1F)n2CCc1ccc(OC)cc1
InChIInChI=1S/C27H26F2N2O3S/c1-4-34-26(32)19-8-12-24-23(15-19)30-27(35-16-21-22(28)11-5-17(2)25(21)29)31(24)14-13-18-6-9-20(33-3)10-7-18/h5-12,15H,4,13-14,16H2,1-3H3
InChIKeyBINCHAPRBSNZKW-UHFFFAOYSA-N
MW496.58 g/mol
LogP6.34
Rot. Bonds9

About ethyl 2-[(2,6-difluoro-3-methylphenyl)methylsulfanyl]-1-[2-(4-methoxyphenyl)ethyl]benzimidazole-5-carboxylate

ethyl 2-[(2,6-difluoro-3-methylphenyl)methylsulfanyl]-1-[2-(4-methoxyphenyl)ethyl]benzimidazole-5-carboxylate (PubChem CID 46101737) has the molecular formula C27H26F2N2O3S and a molecular weight of 496.58 g/mol. Its IUPAC name is ethyl 2-[(2,6-difluoro-3-methylphenyl)methylsulfanyl]-1-[2-(4-methoxyphenyl)ethyl]benzimidazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(2,6-difluoro-3-methylphenyl)methylsulfanyl]-1-[2-(4-methoxyphenyl)ethyl]benzimidazole-5-carboxylate
PubChem CID46101737
Molecular FormulaC27H26F2N2O3S
Molecular Weight496.58 g/mol
Exact Mass496.16
IUPAC Nameethyl 2-[(2,6-difluoro-3-methylphenyl)methylsulfanyl]-1-[2-(4-methoxyphenyl)ethyl]benzimidazole-5-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)nc(SCc1c(F)ccc(C)c1F)n2CCc1ccc(OC)cc1
InChIInChI=1S/C27H26F2N2O3S/c1-4-34-26(32)19-8-12-24-23(15-19)30-27(35-16-21-22(28)11-5-17(2)25(21)29)31(24)14-13-18-6-9-20(33-3)10-7-18/h5-12,15H,4,13-14,16H2,1-3H3
InChIKeyBINCHAPRBSNZKW-UHFFFAOYSA-N
XLogP6.34
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.58
LogP ≤ 56.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2,6-difluoro-3-methylphenyl)methylsulfanyl]-1-[2-(4-methoxyphenyl)ethyl]benzimidazole-5-carboxylate?
The IUPAC name of ethyl 2-[(2,6-difluoro-3-methylphenyl)methylsulfanyl]-1-[2-(4-methoxyphenyl)ethyl]benzimidazole-5-carboxylate (CID 46101737) is ethyl 2-[(2,6-difluoro-3-methylphenyl)methylsulfanyl]-1-[2-(4-methoxyphenyl)ethyl]benzimidazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[(2,6-difluoro-3-methylphenyl)methylsulfanyl]-1-[2-(4-methoxyphenyl)ethyl]benzimidazole-5-carboxylate?
The canonical SMILES for ethyl 2-[(2,6-difluoro-3-methylphenyl)methylsulfanyl]-1-[2-(4-methoxyphenyl)ethyl]benzimidazole-5-carboxylate is CCOC(=O)c1ccc2c(c1)nc(SCc1c(F)ccc(C)c1F)n2CCc1ccc(OC)cc1.
What is the InChIKey of ethyl 2-[(2,6-difluoro-3-methylphenyl)methylsulfanyl]-1-[2-(4-methoxyphenyl)ethyl]benzimidazole-5-carboxylate?
The InChIKey is BINCHAPRBSNZKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F2N2O3S/c1-4-34-26(32)19-8-12-24-23(15-19)30-27(35-16-21-22(28)11-5-17(2)25(21)29)31(24)14-13-18-6-9-20(33-3)10-7-18/h5-12,15H,4,13-14,16H2,1-3H3.
What are the key properties of ethyl 2-[(2,6-difluoro-3-methylphenyl)methylsulfanyl]-1-[2-(4-methoxyphenyl)ethyl]benzimidazole-5-carboxylate?
ethyl 2-[(2,6-difluoro-3-methylphenyl)methylsulfanyl]-1-[2-(4-methoxyphenyl)ethyl]benzimidazole-5-carboxylate has a molecular weight of 496.58 g/mol, XLogP of 6.34, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2,6-difluoro-3-methylphenyl)methylsulfanyl]-1-[2-(4-methoxyphenyl)ethyl]benzimidazole-5-carboxylate is sourced from PubChem (CID 46101737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).