4-fluoro-3-(methoxymethyl)-N-[2-(2-methylbenzimidazol-1-yl)ethyl]-1-benzothiophene-2-carboxamide

C21H20FN3O2S — CID 24554257

IUPAC4-fluoro-3-(methoxymethyl)-N-[2-(2-methylbenzimidazol-1-yl)ethyl]-1-benzothiophene-2-carboxamide
SMILESCOCc1c(C(=O)NCCn2c(C)nc3ccccc32)sc2cccc(F)c12
InChIInChI=1S/C21H20FN3O2S/c1-13-24-16-7-3-4-8-17(16)25(13)11-10-23-21(26)20-14(12-27-2)19-15(22)6-5-9-18(19)28-20/h3-9H,10-12H2,1-2H3,(H,23,26)
InChIKeyIFZUVOZPIYDDOW-UHFFFAOYSA-N
MW397.48 g/mol
LogP4.27
Rot. Bonds6

About 4-fluoro-3-(methoxymethyl)-N-[2-(2-methylbenzimidazol-1-yl)ethyl]-1-benzothiophene-2-carboxamide

4-fluoro-3-(methoxymethyl)-N-[2-(2-methylbenzimidazol-1-yl)ethyl]-1-benzothiophene-2-carboxamide (PubChem CID 24554257) has the molecular formula C21H20FN3O2S and a molecular weight of 397.48 g/mol. Its IUPAC name is 4-fluoro-3-(methoxymethyl)-N-[2-(2-methylbenzimidazol-1-yl)ethyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name4-fluoro-3-(methoxymethyl)-N-[2-(2-methylbenzimidazol-1-yl)ethyl]-1-benzothiophene-2-carboxamide
PubChem CID24554257
Molecular FormulaC21H20FN3O2S
Molecular Weight397.48 g/mol
Exact Mass397.13
IUPAC Name4-fluoro-3-(methoxymethyl)-N-[2-(2-methylbenzimidazol-1-yl)ethyl]-1-benzothiophene-2-carboxamide
SMILESCOCc1c(C(=O)NCCn2c(C)nc3ccccc32)sc2cccc(F)c12
InChIInChI=1S/C21H20FN3O2S/c1-13-24-16-7-3-4-8-17(16)25(13)11-10-23-21(26)20-14(12-27-2)19-15(22)6-5-9-18(19)28-20/h3-9H,10-12H2,1-2H3,(H,23,26)
InChIKeyIFZUVOZPIYDDOW-UHFFFAOYSA-N
XLogP4.27
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-(methoxymethyl)-N-[2-(2-methylbenzimidazol-1-yl)ethyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 4-fluoro-3-(methoxymethyl)-N-[2-(2-methylbenzimidazol-1-yl)ethyl]-1-benzothiophene-2-carboxamide (CID 24554257) is 4-fluoro-3-(methoxymethyl)-N-[2-(2-methylbenzimidazol-1-yl)ethyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 4-fluoro-3-(methoxymethyl)-N-[2-(2-methylbenzimidazol-1-yl)ethyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 4-fluoro-3-(methoxymethyl)-N-[2-(2-methylbenzimidazol-1-yl)ethyl]-1-benzothiophene-2-carboxamide is COCc1c(C(=O)NCCn2c(C)nc3ccccc32)sc2cccc(F)c12.
What is the InChIKey of 4-fluoro-3-(methoxymethyl)-N-[2-(2-methylbenzimidazol-1-yl)ethyl]-1-benzothiophene-2-carboxamide?
The InChIKey is IFZUVOZPIYDDOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN3O2S/c1-13-24-16-7-3-4-8-17(16)25(13)11-10-23-21(26)20-14(12-27-2)19-15(22)6-5-9-18(19)28-20/h3-9H,10-12H2,1-2H3,(H,23,26).
What are the key properties of 4-fluoro-3-(methoxymethyl)-N-[2-(2-methylbenzimidazol-1-yl)ethyl]-1-benzothiophene-2-carboxamide?
4-fluoro-3-(methoxymethyl)-N-[2-(2-methylbenzimidazol-1-yl)ethyl]-1-benzothiophene-2-carboxamide has a molecular weight of 397.48 g/mol, XLogP of 4.27, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-(methoxymethyl)-N-[2-(2-methylbenzimidazol-1-yl)ethyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 24554257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).