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

C23H16ClFN2O5S — CID 59556232

IUPAC2-(5-chlorothiophen-2-yl)-2-[[4-(7-fluoro-6-methoxy-1-oxoisoquinolin-2-yl)benzoyl]amino]acetic acid
SMILESCOc1cc2ccn(-c3ccc(C(=O)NC(C(=O)O)c4ccc(Cl)s4)cc3)c(=O)c2cc1F
InChIInChI=1S/C23H16ClFN2O5S/c1-32-17-10-13-8-9-27(22(29)15(13)11-16(17)25)14-4-2-12(3-5-14)21(28)26-20(23(30)31)18-6-7-19(24)33-18/h2-11,20H,1H3,(H,26,28)(H,30,31)
InChIKeyCHUARECDIOVOBB-UHFFFAOYSA-N
MW486.91 g/mol
LogP4.41
Rot. Bonds6

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

2-(5-chlorothiophen-2-yl)-2-[[4-(7-fluoro-6-methoxy-1-oxoisoquinolin-2-yl)benzoyl]amino]acetic acid (PubChem CID 59556232) has the molecular formula C23H16ClFN2O5S and a molecular weight of 486.91 g/mol. Its IUPAC name is 2-(5-chlorothiophen-2-yl)-2-[[4-(7-fluoro-6-methoxy-1-oxoisoquinolin-2-yl)benzoyl]amino]acetic acid.

Molecular Properties

Compound Name2-(5-chlorothiophen-2-yl)-2-[[4-(7-fluoro-6-methoxy-1-oxoisoquinolin-2-yl)benzoyl]amino]acetic acid
PubChem CID59556232
Molecular FormulaC23H16ClFN2O5S
Molecular Weight486.91 g/mol
Exact Mass486.05
IUPAC Name2-(5-chlorothiophen-2-yl)-2-[[4-(7-fluoro-6-methoxy-1-oxoisoquinolin-2-yl)benzoyl]amino]acetic acid
SMILESCOc1cc2ccn(-c3ccc(C(=O)NC(C(=O)O)c4ccc(Cl)s4)cc3)c(=O)c2cc1F
InChIInChI=1S/C23H16ClFN2O5S/c1-32-17-10-13-8-9-27(22(29)15(13)11-16(17)25)14-4-2-12(3-5-14)21(28)26-20(23(30)31)18-6-7-19(24)33-18/h2-11,20H,1H3,(H,26,28)(H,30,31)
InChIKeyCHUARECDIOVOBB-UHFFFAOYSA-N
XLogP4.41
TPSA97.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.91
LogP ≤ 54.41
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)benzoyl]amino]acetic acid?
The IUPAC name of 2-(5-chlorothiophen-2-yl)-2-[[4-(7-fluoro-6-methoxy-1-oxoisoquinolin-2-yl)benzoyl]amino]acetic acid (CID 59556232) is 2-(5-chlorothiophen-2-yl)-2-[[4-(7-fluoro-6-methoxy-1-oxoisoquinolin-2-yl)benzoyl]amino]acetic acid.
What is the SMILES notation for 2-(5-chlorothiophen-2-yl)-2-[[4-(7-fluoro-6-methoxy-1-oxoisoquinolin-2-yl)benzoyl]amino]acetic acid?
The canonical SMILES for 2-(5-chlorothiophen-2-yl)-2-[[4-(7-fluoro-6-methoxy-1-oxoisoquinolin-2-yl)benzoyl]amino]acetic acid is COc1cc2ccn(-c3ccc(C(=O)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)benzoyl]amino]acetic acid?
The InChIKey is CHUARECDIOVOBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16ClFN2O5S/c1-32-17-10-13-8-9-27(22(29)15(13)11-16(17)25)14-4-2-12(3-5-14)21(28)26-20(23(30)31)18-6-7-19(24)33-18/h2-11,20H,1H3,(H,26,28)(H,30,31).
What are the key properties of 2-(5-chlorothiophen-2-yl)-2-[[4-(7-fluoro-6-methoxy-1-oxoisoquinolin-2-yl)benzoyl]amino]acetic acid?
2-(5-chlorothiophen-2-yl)-2-[[4-(7-fluoro-6-methoxy-1-oxoisoquinolin-2-yl)benzoyl]amino]acetic acid has a molecular weight of 486.91 g/mol, XLogP of 4.41, 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)benzoyl]amino]acetic acid is sourced from PubChem (CID 59556232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).