2-[2-(4-fluoro-3-methyl-1-benzothiophene-2-carbonyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid

C23H22FNO5S — CID 138999811

About 2-[2-(4-fluoro-3-methyl-1-benzothiophene-2-carbonyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid

2-[2-(4-fluoro-3-methyl-1-benzothiophene-2-carbonyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid (PubChem CID 138999811) has the molecular formula C23H22FNO5S and a molecular weight of 443.50 g/mol. Its IUPAC name is 2-[2-(4-fluoro-3-methyl-1-benzothiophene-2-carbonyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[2-(4-fluoro-3-methyl-1-benzothiophene-2-carbonyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid
• PubChem CID: 138999811
• Molecular Formula: C23H22FNO5S
• Molecular Weight: 443.50 g/mol
• Exact Mass: 443.12
• IUPAC Name: 2-[2-(4-fluoro-3-methyl-1-benzothiophene-2-carbonyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid
• SMILES: COc1cc2c(cc1OC)C(CC(=O)O)N(C(=O)c1sc3cccc(F)c3c1C)CC2
• InChI: InChI=1S/C23H22FNO5S/c1-12-21-15(24)5-4-6-19(21)31-22(12)23(28)25-8-7-13-9-17(29-2)18(30-3)10-14(13)16(25)11-20(26)27/h4-6,9-10,16H,7-8,11H2,1-3H3,(H,26,27)
• InChIKey: HRFUAXNKZUTPLD-UHFFFAOYSA-N
• XLogP: 4.58
• TPSA: 76.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	443.50
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-fluoro-3-methyl-1-benzothiophene-2-carbonyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid?

The IUPAC name of 2-[2-(4-fluoro-3-methyl-1-benzothiophene-2-carbonyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid (CID 138999811) is 2-[2-(4-fluoro-3-methyl-1-benzothiophene-2-carbonyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid.

What is the SMILES notation for 2-[2-(4-fluoro-3-methyl-1-benzothiophene-2-carbonyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid?

The canonical SMILES for 2-[2-(4-fluoro-3-methyl-1-benzothiophene-2-carbonyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid is COc1cc2c(cc1OC)C(CC(=O)O)N(C(=O)c1sc3cccc(F)c3c1C)CC2.

What is the InChIKey of 2-[2-(4-fluoro-3-methyl-1-benzothiophene-2-carbonyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid?

The InChIKey is HRFUAXNKZUTPLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FNO5S/c1-12-21-15(24)5-4-6-19(21)31-22(12)23(28)25-8-7-13-9-17(29-2)18(30-3)10-14(13)16(25)11-20(26)27/h4-6,9-10,16H,7-8,11H2,1-3H3,(H,26,27).

What are the key properties of 2-[2-(4-fluoro-3-methyl-1-benzothiophene-2-carbonyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid?

2-[2-(4-fluoro-3-methyl-1-benzothiophene-2-carbonyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid has a molecular weight of 443.50 g/mol, XLogP of 4.58, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(4-fluoro-3-methyl-1-benzothiophene-2-carbonyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid is sourced from PubChem (CID 138999811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).