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

C22H16ClFN2O4S — CID 68808681

IUPAC2-(5-chlorothiophen-2-yl)-2-[4-(7-fluoro-6-methoxy-1-oxoisoquinolin-2-yl)anilino]acetic acid
SMILESCOc1cc2ccn(-c3ccc(NC(C(=O)O)c4ccc(Cl)s4)cc3)c(=O)c2cc1F
InChIInChI=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)
InChIKeyYFKIJYUACFDEMB-UHFFFAOYSA-N
MW458.90 g/mol
LogP5.09
Rot. Bonds6

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 Name2-(5-chlorothiophen-2-yl)-2-[4-(7-fluoro-6-methoxy-1-oxoisoquinolin-2-yl)anilino]acetic acid
PubChem CID68808681
Molecular FormulaC22H16ClFN2O4S
Molecular Weight458.90 g/mol
Exact Mass458.05
IUPAC Name2-(5-chlorothiophen-2-yl)-2-[4-(7-fluoro-6-methoxy-1-oxoisoquinolin-2-yl)anilino]acetic acid
SMILESCOc1cc2ccn(-c3ccc(NC(C(=O)O)c4ccc(Cl)s4)cc3)c(=O)c2cc1F
InChIInChI=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)
InChIKeyYFKIJYUACFDEMB-UHFFFAOYSA-N
XLogP5.09
TPSA80.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.90
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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).