3-(2-oxo-3H-benzimidazol-1-yl)propyl 4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxylate

C21H19FN2O4S — CID 8011060

IUPAC3-(2-oxo-3H-benzimidazol-1-yl)propyl 4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxylate
SMILESCOCc1c(C(=O)OCCCn2c(=O)[nH]c3ccccc32)sc2cccc(F)c12
InChIInChI=1S/C21H19FN2O4S/c1-27-12-13-18-14(22)6-4-9-17(18)29-19(13)20(25)28-11-5-10-24-16-8-3-2-7-15(16)23-21(24)26/h2-4,6-9H,5,10-12H2,1H3,(H,23,26)
InChIKeyJQYFGPJJCAEUTN-UHFFFAOYSA-N
MW414.46 g/mol
LogP4.08
Rot. Bonds7

About 3-(2-oxo-3H-benzimidazol-1-yl)propyl 4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxylate

3-(2-oxo-3H-benzimidazol-1-yl)propyl 4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxylate (PubChem CID 8011060) has the molecular formula C21H19FN2O4S and a molecular weight of 414.46 g/mol. Its IUPAC name is 3-(2-oxo-3H-benzimidazol-1-yl)propyl 4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name3-(2-oxo-3H-benzimidazol-1-yl)propyl 4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxylate
PubChem CID8011060
Molecular FormulaC21H19FN2O4S
Molecular Weight414.46 g/mol
Exact Mass414.10
IUPAC Name3-(2-oxo-3H-benzimidazol-1-yl)propyl 4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxylate
SMILESCOCc1c(C(=O)OCCCn2c(=O)[nH]c3ccccc32)sc2cccc(F)c12
InChIInChI=1S/C21H19FN2O4S/c1-27-12-13-18-14(22)6-4-9-17(18)29-19(13)20(25)28-11-5-10-24-16-8-3-2-7-15(16)23-21(24)26/h2-4,6-9H,5,10-12H2,1H3,(H,23,26)
InChIKeyJQYFGPJJCAEUTN-UHFFFAOYSA-N
XLogP4.08
TPSA73.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.46
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2-oxo-3H-benzimidazol-1-yl)propyl 4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxylate?
The IUPAC name of 3-(2-oxo-3H-benzimidazol-1-yl)propyl 4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxylate (CID 8011060) is 3-(2-oxo-3H-benzimidazol-1-yl)propyl 4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxylate.
What is the SMILES notation for 3-(2-oxo-3H-benzimidazol-1-yl)propyl 4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxylate?
The canonical SMILES for 3-(2-oxo-3H-benzimidazol-1-yl)propyl 4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxylate is COCc1c(C(=O)OCCCn2c(=O)[nH]c3ccccc32)sc2cccc(F)c12.
What is the InChIKey of 3-(2-oxo-3H-benzimidazol-1-yl)propyl 4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxylate?
The InChIKey is JQYFGPJJCAEUTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN2O4S/c1-27-12-13-18-14(22)6-4-9-17(18)29-19(13)20(25)28-11-5-10-24-16-8-3-2-7-15(16)23-21(24)26/h2-4,6-9H,5,10-12H2,1H3,(H,23,26).
What are the key properties of 3-(2-oxo-3H-benzimidazol-1-yl)propyl 4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxylate?
3-(2-oxo-3H-benzimidazol-1-yl)propyl 4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxylate has a molecular weight of 414.46 g/mol, XLogP of 4.08, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-oxo-3H-benzimidazol-1-yl)propyl 4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 8011060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).