4-fluoro-3-(methoxymethyl)-N-[4-[(1-methylimidazol-2-yl)methoxy]phenyl]-1-benzothiophene-2-carboxamide

C22H20FN3O3S — CID 55855679

IUPAC4-fluoro-3-(methoxymethyl)-N-[4-[(1-methylimidazol-2-yl)methoxy]phenyl]-1-benzothiophene-2-carboxamide
SMILESCOCc1c(C(=O)Nc2ccc(OCc3nccn3C)cc2)sc2cccc(F)c12
InChIInChI=1S/C22H20FN3O3S/c1-26-11-10-24-19(26)13-29-15-8-6-14(7-9-15)25-22(27)21-16(12-28-2)20-17(23)4-3-5-18(20)30-21/h3-11H,12-13H2,1-2H3,(H,25,27)
InChIKeyQFOVHVOYLILLKB-UHFFFAOYSA-N
MW425.49 g/mol
LogP4.75
Rot. Bonds7

About 4-fluoro-3-(methoxymethyl)-N-[4-[(1-methylimidazol-2-yl)methoxy]phenyl]-1-benzothiophene-2-carboxamide

4-fluoro-3-(methoxymethyl)-N-[4-[(1-methylimidazol-2-yl)methoxy]phenyl]-1-benzothiophene-2-carboxamide (PubChem CID 55855679) has the molecular formula C22H20FN3O3S and a molecular weight of 425.49 g/mol. Its IUPAC name is 4-fluoro-3-(methoxymethyl)-N-[4-[(1-methylimidazol-2-yl)methoxy]phenyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name4-fluoro-3-(methoxymethyl)-N-[4-[(1-methylimidazol-2-yl)methoxy]phenyl]-1-benzothiophene-2-carboxamide
PubChem CID55855679
Molecular FormulaC22H20FN3O3S
Molecular Weight425.49 g/mol
Exact Mass425.12
IUPAC Name4-fluoro-3-(methoxymethyl)-N-[4-[(1-methylimidazol-2-yl)methoxy]phenyl]-1-benzothiophene-2-carboxamide
SMILESCOCc1c(C(=O)Nc2ccc(OCc3nccn3C)cc2)sc2cccc(F)c12
InChIInChI=1S/C22H20FN3O3S/c1-26-11-10-24-19(26)13-29-15-8-6-14(7-9-15)25-22(27)21-16(12-28-2)20-17(23)4-3-5-18(20)30-21/h3-11H,12-13H2,1-2H3,(H,25,27)
InChIKeyQFOVHVOYLILLKB-UHFFFAOYSA-N
XLogP4.75
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.49
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-(methoxymethyl)-N-[4-[(1-methylimidazol-2-yl)methoxy]phenyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 4-fluoro-3-(methoxymethyl)-N-[4-[(1-methylimidazol-2-yl)methoxy]phenyl]-1-benzothiophene-2-carboxamide (CID 55855679) is 4-fluoro-3-(methoxymethyl)-N-[4-[(1-methylimidazol-2-yl)methoxy]phenyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 4-fluoro-3-(methoxymethyl)-N-[4-[(1-methylimidazol-2-yl)methoxy]phenyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 4-fluoro-3-(methoxymethyl)-N-[4-[(1-methylimidazol-2-yl)methoxy]phenyl]-1-benzothiophene-2-carboxamide is COCc1c(C(=O)Nc2ccc(OCc3nccn3C)cc2)sc2cccc(F)c12.
What is the InChIKey of 4-fluoro-3-(methoxymethyl)-N-[4-[(1-methylimidazol-2-yl)methoxy]phenyl]-1-benzothiophene-2-carboxamide?
The InChIKey is QFOVHVOYLILLKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN3O3S/c1-26-11-10-24-19(26)13-29-15-8-6-14(7-9-15)25-22(27)21-16(12-28-2)20-17(23)4-3-5-18(20)30-21/h3-11H,12-13H2,1-2H3,(H,25,27).
What are the key properties of 4-fluoro-3-(methoxymethyl)-N-[4-[(1-methylimidazol-2-yl)methoxy]phenyl]-1-benzothiophene-2-carboxamide?
4-fluoro-3-(methoxymethyl)-N-[4-[(1-methylimidazol-2-yl)methoxy]phenyl]-1-benzothiophene-2-carboxamide has a molecular weight of 425.49 g/mol, XLogP of 4.75, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-(methoxymethyl)-N-[4-[(1-methylimidazol-2-yl)methoxy]phenyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 55855679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).