ethyl 2-[1-(2-fluorophenyl)benzimidazol-2-yl]sulfanylbutanoate

C19H19FN2O2S — CID 175113951

IUPACethyl 2-[1-(2-fluorophenyl)benzimidazol-2-yl]sulfanylbutanoate
SMILESCCOC(=O)C(CC)Sc1nc2ccccc2n1-c1ccccc1F
InChIInChI=1S/C19H19FN2O2S/c1-3-17(18(23)24-4-2)25-19-21-14-10-6-8-12-16(14)22(19)15-11-7-5-9-13(15)20/h5-12,17H,3-4H2,1-2H3
InChIKeyYWFNAOSTGJSMEJ-UHFFFAOYSA-N
MW358.44 g/mol
LogP4.60
Rot. Bonds6

About ethyl 2-[1-(2-fluorophenyl)benzimidazol-2-yl]sulfanylbutanoate

ethyl 2-[1-(2-fluorophenyl)benzimidazol-2-yl]sulfanylbutanoate (PubChem CID 175113951) has the molecular formula C19H19FN2O2S and a molecular weight of 358.44 g/mol. Its IUPAC name is ethyl 2-[1-(2-fluorophenyl)benzimidazol-2-yl]sulfanylbutanoate.

Molecular Properties

Compound Nameethyl 2-[1-(2-fluorophenyl)benzimidazol-2-yl]sulfanylbutanoate
PubChem CID175113951
Molecular FormulaC19H19FN2O2S
Molecular Weight358.44 g/mol
Exact Mass358.12
IUPAC Nameethyl 2-[1-(2-fluorophenyl)benzimidazol-2-yl]sulfanylbutanoate
SMILESCCOC(=O)C(CC)Sc1nc2ccccc2n1-c1ccccc1F
InChIInChI=1S/C19H19FN2O2S/c1-3-17(18(23)24-4-2)25-19-21-14-10-6-8-12-16(14)22(19)15-11-7-5-9-13(15)20/h5-12,17H,3-4H2,1-2H3
InChIKeyYWFNAOSTGJSMEJ-UHFFFAOYSA-N
XLogP4.60
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-(1-ethoxycarbonylbenzimidazol-2-yl)sulfanylbutanoic acid
CID 40533709
(2S)-2-(1-ethylbenzimidazol-2-yl)sulfanylbutanoic acid
CID 751743
ethyl (2S)-2-[[4-(2-fluorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]pentanoate
CID 7207390
ethyl 2-(1,3-benzothiazol-2-ylsulfanyl)butanoate
CID 60656316
ethyl 2-(1-methylbenzimidazol-2-yl)sulfanyl-2-phenylacetate
CID 13457848
2-[1-(4-methoxyphenyl)benzimidazol-2-yl]sulfanyl-N-methylpentanamide
CID 130183558
ethyl (2R)-2-(4-methylquinolin-2-yl)sulfanylbutanoate
CID 864913
ethyl (2S)-2-[[4-(2-methylphenyl)-5-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]butanoate
CID 41044132
ethyl 2-[4-(2-ethylbenzimidazol-1-yl)phenyl]propanoate
CID 91163967
N-(2-fluorophenyl)-2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylbutanamide
CID 23858589
ethyl 2-[[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]butanoate
CID 86701046
2-[1-(4-ethoxyphenyl)benzimidazol-2-yl]sulfanyl-N,N-dimethylpropanamide
CID 55390499

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-(2-fluorophenyl)benzimidazol-2-yl]sulfanylbutanoate?
The IUPAC name of ethyl 2-[1-(2-fluorophenyl)benzimidazol-2-yl]sulfanylbutanoate (CID 175113951) is ethyl 2-[1-(2-fluorophenyl)benzimidazol-2-yl]sulfanylbutanoate.
What is the SMILES notation for ethyl 2-[1-(2-fluorophenyl)benzimidazol-2-yl]sulfanylbutanoate?
The canonical SMILES for ethyl 2-[1-(2-fluorophenyl)benzimidazol-2-yl]sulfanylbutanoate is CCOC(=O)C(CC)Sc1nc2ccccc2n1-c1ccccc1F.
What is the InChIKey of ethyl 2-[1-(2-fluorophenyl)benzimidazol-2-yl]sulfanylbutanoate?
The InChIKey is YWFNAOSTGJSMEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FN2O2S/c1-3-17(18(23)24-4-2)25-19-21-14-10-6-8-12-16(14)22(19)15-11-7-5-9-13(15)20/h5-12,17H,3-4H2,1-2H3.
What are the key properties of ethyl 2-[1-(2-fluorophenyl)benzimidazol-2-yl]sulfanylbutanoate?
ethyl 2-[1-(2-fluorophenyl)benzimidazol-2-yl]sulfanylbutanoate has a molecular weight of 358.44 g/mol, XLogP of 4.60, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-(2-fluorophenyl)benzimidazol-2-yl]sulfanylbutanoate is sourced from PubChem (CID 175113951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).