4-fluoro-3-(methoxymethyl)-N-[3-[(2-propan-2-ylimidazol-1-yl)methyl]phenyl]-1-benzothiophene-2-carboxamide

C24H24FN3O2S — CID 55858441

About 4-fluoro-3-(methoxymethyl)-N-[3-[(2-propan-2-ylimidazol-1-yl)methyl]phenyl]-1-benzothiophene-2-carboxamide

4-fluoro-3-(methoxymethyl)-N-[3-[(2-propan-2-ylimidazol-1-yl)methyl]phenyl]-1-benzothiophene-2-carboxamide (PubChem CID 55858441) has the molecular formula C24H24FN3O2S and a molecular weight of 437.54 g/mol. Its IUPAC name is 4-fluoro-3-(methoxymethyl)-N-[3-[(2-propan-2-ylimidazol-1-yl)methyl]phenyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

• Compound Name: 4-fluoro-3-(methoxymethyl)-N-[3-[(2-propan-2-ylimidazol-1-yl)methyl]phenyl]-1-benzothiophene-2-carboxamide
• PubChem CID: 55858441
• Molecular Formula: C24H24FN3O2S
• Molecular Weight: 437.54 g/mol
• Exact Mass: 437.16
• IUPAC Name: 4-fluoro-3-(methoxymethyl)-N-[3-[(2-propan-2-ylimidazol-1-yl)methyl]phenyl]-1-benzothiophene-2-carboxamide
• SMILES: COCc1c(C(=O)Nc2cccc(Cn3ccnc3C(C)C)c2)sc2cccc(F)c12
• InChI: InChI=1S/C24H24FN3O2S/c1-15(2)23-26-10-11-28(23)13-16-6-4-7-17(12-16)27-24(29)22-18(14-30-3)21-19(25)8-5-9-20(21)31-22/h4-12,15H,13-14H2,1-3H3,(H,27,29)
• InChIKey: ZJECYVLQNICDCV-UHFFFAOYSA-N
• XLogP: 5.81
• TPSA: 56.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	437.54
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-(methoxymethyl)-N-[3-[(2-propan-2-ylimidazol-1-yl)methyl]phenyl]-1-benzothiophene-2-carboxamide?

The IUPAC name of 4-fluoro-3-(methoxymethyl)-N-[3-[(2-propan-2-ylimidazol-1-yl)methyl]phenyl]-1-benzothiophene-2-carboxamide (CID 55858441) is 4-fluoro-3-(methoxymethyl)-N-[3-[(2-propan-2-ylimidazol-1-yl)methyl]phenyl]-1-benzothiophene-2-carboxamide.

What is the SMILES notation for 4-fluoro-3-(methoxymethyl)-N-[3-[(2-propan-2-ylimidazol-1-yl)methyl]phenyl]-1-benzothiophene-2-carboxamide?

The canonical SMILES for 4-fluoro-3-(methoxymethyl)-N-[3-[(2-propan-2-ylimidazol-1-yl)methyl]phenyl]-1-benzothiophene-2-carboxamide is COCc1c(C(=O)Nc2cccc(Cn3ccnc3C(C)C)c2)sc2cccc(F)c12.

What is the InChIKey of 4-fluoro-3-(methoxymethyl)-N-[3-[(2-propan-2-ylimidazol-1-yl)methyl]phenyl]-1-benzothiophene-2-carboxamide?

The InChIKey is ZJECYVLQNICDCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FN3O2S/c1-15(2)23-26-10-11-28(23)13-16-6-4-7-17(12-16)27-24(29)22-18(14-30-3)21-19(25)8-5-9-20(21)31-22/h4-12,15H,13-14H2,1-3H3,(H,27,29).

What are the key properties of 4-fluoro-3-(methoxymethyl)-N-[3-[(2-propan-2-ylimidazol-1-yl)methyl]phenyl]-1-benzothiophene-2-carboxamide?

4-fluoro-3-(methoxymethyl)-N-[3-[(2-propan-2-ylimidazol-1-yl)methyl]phenyl]-1-benzothiophene-2-carboxamide has a molecular weight of 437.54 g/mol, XLogP of 5.81, 7 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-[3-[(2-propan-2-ylimidazol-1-yl)methyl]phenyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 55858441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).