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

C22H20FNO5S — CID 154806812

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

2-[2-(4-fluoro-1-benzothiophene-2-carbonyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid (PubChem CID 154806812) has the molecular formula C22H20FNO5S and a molecular weight of 429.47 g/mol. Its IUPAC name is 2-[2-(4-fluoro-1-benzothiophene-2-carbonyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[2-(4-fluoro-1-benzothiophene-2-carbonyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid
• PubChem CID: 154806812
• Molecular Formula: C22H20FNO5S
• Molecular Weight: 429.47 g/mol
• Exact Mass: 429.10
• IUPAC Name: 2-[2-(4-fluoro-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)c1cc3c(F)cccc3s1)CC2
• InChI: InChI=1S/C22H20FNO5S/c1-28-17-8-12-6-7-24(16(11-21(25)26)13(12)9-18(17)29-2)22(27)20-10-14-15(23)4-3-5-19(14)30-20/h3-5,8-10,16H,6-7,11H2,1-2H3,(H,25,26)
• InChIKey: WTEQIQLDTGRQSR-UHFFFAOYSA-N
• XLogP: 4.27
• TPSA: 76.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	429.47
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-[2-(4-fluoro-1-benzothiophene-2-carbonyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid (CID 154806812) is 2-[2-(4-fluoro-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-1-benzothiophene-2-carbonyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid?

The canonical SMILES for 2-[2-(4-fluoro-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)c1cc3c(F)cccc3s1)CC2.

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

The InChIKey is WTEQIQLDTGRQSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FNO5S/c1-28-17-8-12-6-7-24(16(11-21(25)26)13(12)9-18(17)29-2)22(27)20-10-14-15(23)4-3-5-19(14)30-20/h3-5,8-10,16H,6-7,11H2,1-2H3,(H,25,26).

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

2-[2-(4-fluoro-1-benzothiophene-2-carbonyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid has a molecular weight of 429.47 g/mol, XLogP of 4.27, 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-1-benzothiophene-2-carbonyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid is sourced from PubChem (CID 154806812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).