ethyl 4-[5-fluoro-1-[(4-methylsulfanylphenyl)methyl]benzimidazol-2-yl]-3,3-dimethylbutanoate

C23H27FN2O2S — CID 14953025

IUPACethyl 4-[5-fluoro-1-[(4-methylsulfanylphenyl)methyl]benzimidazol-2-yl]-3,3-dimethylbutanoate
SMILESCCOC(=O)CC(C)(C)Cc1nc2cc(F)ccc2n1Cc1ccc(SC)cc1
InChIInChI=1S/C23H27FN2O2S/c1-5-28-22(27)14-23(2,3)13-21-25-19-12-17(24)8-11-20(19)26(21)15-16-6-9-18(29-4)10-7-16/h6-12H,5,13-15H2,1-4H3
InChIKeyJKFNIUOFQPFEMT-UHFFFAOYSA-N
MW414.55 g/mol
LogP5.47
Rot. Bonds8

About ethyl 4-[5-fluoro-1-[(4-methylsulfanylphenyl)methyl]benzimidazol-2-yl]-3,3-dimethylbutanoate

ethyl 4-[5-fluoro-1-[(4-methylsulfanylphenyl)methyl]benzimidazol-2-yl]-3,3-dimethylbutanoate (PubChem CID 14953025) has the molecular formula C23H27FN2O2S and a molecular weight of 414.55 g/mol. Its IUPAC name is ethyl 4-[5-fluoro-1-[(4-methylsulfanylphenyl)methyl]benzimidazol-2-yl]-3,3-dimethylbutanoate.

Molecular Properties

Compound Nameethyl 4-[5-fluoro-1-[(4-methylsulfanylphenyl)methyl]benzimidazol-2-yl]-3,3-dimethylbutanoate
PubChem CID14953025
Molecular FormulaC23H27FN2O2S
Molecular Weight414.55 g/mol
Exact Mass414.18
IUPAC Nameethyl 4-[5-fluoro-1-[(4-methylsulfanylphenyl)methyl]benzimidazol-2-yl]-3,3-dimethylbutanoate
SMILESCCOC(=O)CC(C)(C)Cc1nc2cc(F)ccc2n1Cc1ccc(SC)cc1
InChIInChI=1S/C23H27FN2O2S/c1-5-28-22(27)14-23(2,3)13-21-25-19-12-17(24)8-11-20(19)26(21)15-16-6-9-18(29-4)10-7-16/h6-12H,5,13-15H2,1-4H3
InChIKeyJKFNIUOFQPFEMT-UHFFFAOYSA-N
XLogP5.47
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.55
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[5-fluoro-1-[(4-methylsulfanylphenyl)methyl]benzimidazol-2-yl]-3,3-dimethylbutanoate?
The IUPAC name of ethyl 4-[5-fluoro-1-[(4-methylsulfanylphenyl)methyl]benzimidazol-2-yl]-3,3-dimethylbutanoate (CID 14953025) is ethyl 4-[5-fluoro-1-[(4-methylsulfanylphenyl)methyl]benzimidazol-2-yl]-3,3-dimethylbutanoate.
What is the SMILES notation for ethyl 4-[5-fluoro-1-[(4-methylsulfanylphenyl)methyl]benzimidazol-2-yl]-3,3-dimethylbutanoate?
The canonical SMILES for ethyl 4-[5-fluoro-1-[(4-methylsulfanylphenyl)methyl]benzimidazol-2-yl]-3,3-dimethylbutanoate is CCOC(=O)CC(C)(C)Cc1nc2cc(F)ccc2n1Cc1ccc(SC)cc1.
What is the InChIKey of ethyl 4-[5-fluoro-1-[(4-methylsulfanylphenyl)methyl]benzimidazol-2-yl]-3,3-dimethylbutanoate?
The InChIKey is JKFNIUOFQPFEMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN2O2S/c1-5-28-22(27)14-23(2,3)13-21-25-19-12-17(24)8-11-20(19)26(21)15-16-6-9-18(29-4)10-7-16/h6-12H,5,13-15H2,1-4H3.
What are the key properties of ethyl 4-[5-fluoro-1-[(4-methylsulfanylphenyl)methyl]benzimidazol-2-yl]-3,3-dimethylbutanoate?
ethyl 4-[5-fluoro-1-[(4-methylsulfanylphenyl)methyl]benzimidazol-2-yl]-3,3-dimethylbutanoate has a molecular weight of 414.55 g/mol, XLogP of 5.47, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[5-fluoro-1-[(4-methylsulfanylphenyl)methyl]benzimidazol-2-yl]-3,3-dimethylbutanoate is sourced from PubChem (CID 14953025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).