2-(5-chlorothiophen-2-yl)-2-[4-(7-fluoro-6-methoxy-1-oxoisoquinolin-2-yl)anilino]acetic acid

C22H16ClFN2O4S — CID 68808681

About 2-(5-chlorothiophen-2-yl)-2-[4-(7-fluoro-6-methoxy-1-oxoisoquinolin-2-yl)anilino]acetic acid

2-(5-chlorothiophen-2-yl)-2-[4-(7-fluoro-6-methoxy-1-oxoisoquinolin-2-yl)anilino]acetic acid (PubChem CID 68808681) has the molecular formula C22H16ClFN2O4S and a molecular weight of 458.90 g/mol. Its IUPAC name is 2-(5-chlorothiophen-2-yl)-2-[4-(7-fluoro-6-methoxy-1-oxoisoquinolin-2-yl)anilino]acetic acid.

Molecular Properties

• Compound Name: 2-(5-chlorothiophen-2-yl)-2-[4-(7-fluoro-6-methoxy-1-oxoisoquinolin-2-yl)anilino]acetic acid
• PubChem CID: 68808681
• Molecular Formula: C22H16ClFN2O4S
• Molecular Weight: 458.90 g/mol
• Exact Mass: 458.05
• IUPAC Name: 2-(5-chlorothiophen-2-yl)-2-[4-(7-fluoro-6-methoxy-1-oxoisoquinolin-2-yl)anilino]acetic acid
• SMILES: COc1cc2ccn(-c3ccc(NC(C(=O)O)c4ccc(Cl)s4)cc3)c(=O)c2cc1F
• InChI: InChI=1S/C22H16ClFN2O4S/c1-30-17-10-12-8-9-26(21(27)15(12)11-16(17)24)14-4-2-13(3-5-14)25-20(22(28)29)18-6-7-19(23)31-18/h2-11,20,25H,1H3,(H,28,29)
• InChIKey: YFKIJYUACFDEMB-UHFFFAOYSA-N
• XLogP: 5.09
• TPSA: 80.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.90
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-(5-chlorothiophen-2-yl)-2-[4-(7-fluoro-6-methoxy-1-oxoisoquinolin-2-yl)anilino]acetic acid?

The IUPAC name of 2-(5-chlorothiophen-2-yl)-2-[4-(7-fluoro-6-methoxy-1-oxoisoquinolin-2-yl)anilino]acetic acid (CID 68808681) is 2-(5-chlorothiophen-2-yl)-2-[4-(7-fluoro-6-methoxy-1-oxoisoquinolin-2-yl)anilino]acetic acid.

What is the SMILES notation for 2-(5-chlorothiophen-2-yl)-2-[4-(7-fluoro-6-methoxy-1-oxoisoquinolin-2-yl)anilino]acetic acid?

The canonical SMILES for 2-(5-chlorothiophen-2-yl)-2-[4-(7-fluoro-6-methoxy-1-oxoisoquinolin-2-yl)anilino]acetic acid is COc1cc2ccn(-c3ccc(NC(C(=O)O)c4ccc(Cl)s4)cc3)c(=O)c2cc1F.

What is the InChIKey of 2-(5-chlorothiophen-2-yl)-2-[4-(7-fluoro-6-methoxy-1-oxoisoquinolin-2-yl)anilino]acetic acid?

The InChIKey is YFKIJYUACFDEMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClFN2O4S/c1-30-17-10-12-8-9-26(21(27)15(12)11-16(17)24)14-4-2-13(3-5-14)25-20(22(28)29)18-6-7-19(23)31-18/h2-11,20,25H,1H3,(H,28,29).

What are the key properties of 2-(5-chlorothiophen-2-yl)-2-[4-(7-fluoro-6-methoxy-1-oxoisoquinolin-2-yl)anilino]acetic acid?

2-(5-chlorothiophen-2-yl)-2-[4-(7-fluoro-6-methoxy-1-oxoisoquinolin-2-yl)anilino]acetic acid has a molecular weight of 458.90 g/mol, XLogP of 5.09, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(5-chlorothiophen-2-yl)-2-[4-(7-fluoro-6-methoxy-1-oxoisoquinolin-2-yl)anilino]acetic acid is sourced from PubChem (CID 68808681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).