N-[[6-(3,4-dihydro-1H-isoquinolin-2-yl)-3-pyridinyl]methyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide

C26H24FN3O2S — CID 55801197

About N-[[6-(3,4-dihydro-1H-isoquinolin-2-yl)-3-pyridinyl]methyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide

N-[[6-(3,4-dihydro-1H-isoquinolin-2-yl)-3-pyridinyl]methyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide (PubChem CID 55801197) has the molecular formula C26H24FN3O2S and a molecular weight of 461.56 g/mol. Its IUPAC name is N-[[6-(3,4-dihydro-1H-isoquinolin-2-yl)-3-pyridinyl]methyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[[6-(3,4-dihydro-1H-isoquinolin-2-yl)-3-pyridinyl]methyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
• PubChem CID: 55801197
• Molecular Formula: C26H24FN3O2S
• Molecular Weight: 461.56 g/mol
• Exact Mass: 461.16
• IUPAC Name: N-[[6-(3,4-dihydro-1H-isoquinolin-2-yl)-3-pyridinyl]methyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
• SMILES: COCc1c(C(=O)NCc2ccc(N3CCc4ccccc4C3)nc2)sc2cccc(F)c12
• InChI: InChI=1S/C26H24FN3O2S/c1-32-16-20-24-21(27)7-4-8-22(24)33-25(20)26(31)29-14-17-9-10-23(28-13-17)30-12-11-18-5-2-3-6-19(18)15-30/h2-10,13H,11-12,14-16H2,1H3,(H,29,31)
• InChIKey: ZSIXDCQNRZMEGI-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 54.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	461.56
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[[6-(3,4-dihydro-1H-isoquinolin-2-yl)-3-pyridinyl]methyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide?

The IUPAC name of N-[[6-(3,4-dihydro-1H-isoquinolin-2-yl)-3-pyridinyl]methyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide (CID 55801197) is N-[[6-(3,4-dihydro-1H-isoquinolin-2-yl)-3-pyridinyl]methyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide.

What is the SMILES notation for N-[[6-(3,4-dihydro-1H-isoquinolin-2-yl)-3-pyridinyl]methyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide?

The canonical SMILES for N-[[6-(3,4-dihydro-1H-isoquinolin-2-yl)-3-pyridinyl]methyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide is COCc1c(C(=O)NCc2ccc(N3CCc4ccccc4C3)nc2)sc2cccc(F)c12.

What is the InChIKey of N-[[6-(3,4-dihydro-1H-isoquinolin-2-yl)-3-pyridinyl]methyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide?

The InChIKey is ZSIXDCQNRZMEGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24FN3O2S/c1-32-16-20-24-21(27)7-4-8-22(24)33-25(20)26(31)29-14-17-9-10-23(28-13-17)30-12-11-18-5-2-3-6-19(18)15-30/h2-10,13H,11-12,14-16H2,1H3,(H,29,31).

What are the key properties of N-[[6-(3,4-dihydro-1H-isoquinolin-2-yl)-3-pyridinyl]methyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide?

N-[[6-(3,4-dihydro-1H-isoquinolin-2-yl)-3-pyridinyl]methyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide has a molecular weight of 461.56 g/mol, XLogP of 5.07, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[6-(3,4-dihydro-1H-isoquinolin-2-yl)-3-pyridinyl]methyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 55801197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).