2-[3-methoxy-4-[2-oxo-2-(thiophen-2-ylmethylamino)ethoxy]phenyl]quinoline-4-carboxylic acid

C24H20N2O5S — CID 164622095

IUPAC2-[3-methoxy-4-[2-oxo-2-(thiophen-2-ylmethylamino)ethoxy]phenyl]quinoline-4-carboxylic acid
SMILESCOc1cc(-c2cc(C(=O)O)c3ccccc3n2)ccc1OCC(=O)NCc1cccs1
InChIInChI=1S/C24H20N2O5S/c1-30-22-11-15(20-12-18(24(28)29)17-6-2-3-7-19(17)26-20)8-9-21(22)31-14-23(27)25-13-16-5-4-10-32-16/h2-12H,13-14H2,1H3,(H,25,27)(H,28,29)
InChIKeyGXTAKLKHRCXOFS-UHFFFAOYSA-N
MW448.50 g/mol
LogP4.37
Rot. Bonds8

About 2-[3-methoxy-4-[2-oxo-2-(thiophen-2-ylmethylamino)ethoxy]phenyl]quinoline-4-carboxylic acid

2-[3-methoxy-4-[2-oxo-2-(thiophen-2-ylmethylamino)ethoxy]phenyl]quinoline-4-carboxylic acid (PubChem CID 164622095) has the molecular formula C24H20N2O5S and a molecular weight of 448.50 g/mol. Its IUPAC name is 2-[3-methoxy-4-[2-oxo-2-(thiophen-2-ylmethylamino)ethoxy]phenyl]quinoline-4-carboxylic acid.

Molecular Properties

Compound Name2-[3-methoxy-4-[2-oxo-2-(thiophen-2-ylmethylamino)ethoxy]phenyl]quinoline-4-carboxylic acid
PubChem CID164622095
Molecular FormulaC24H20N2O5S
Molecular Weight448.50 g/mol
Exact Mass448.11
IUPAC Name2-[3-methoxy-4-[2-oxo-2-(thiophen-2-ylmethylamino)ethoxy]phenyl]quinoline-4-carboxylic acid
SMILESCOc1cc(-c2cc(C(=O)O)c3ccccc3n2)ccc1OCC(=O)NCc1cccs1
InChIInChI=1S/C24H20N2O5S/c1-30-22-11-15(20-12-18(24(28)29)17-6-2-3-7-19(17)26-20)8-9-21(22)31-14-23(27)25-13-16-5-4-10-32-16/h2-12H,13-14H2,1H3,(H,25,27)(H,28,29)
InChIKeyGXTAKLKHRCXOFS-UHFFFAOYSA-N
XLogP4.37
TPSA97.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.50
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-methoxy-4-[2-oxo-2-(thiophen-2-ylmethylamino)ethoxy]phenyl]quinoline-4-carboxylic acid?
The IUPAC name of 2-[3-methoxy-4-[2-oxo-2-(thiophen-2-ylmethylamino)ethoxy]phenyl]quinoline-4-carboxylic acid (CID 164622095) is 2-[3-methoxy-4-[2-oxo-2-(thiophen-2-ylmethylamino)ethoxy]phenyl]quinoline-4-carboxylic acid.
What is the SMILES notation for 2-[3-methoxy-4-[2-oxo-2-(thiophen-2-ylmethylamino)ethoxy]phenyl]quinoline-4-carboxylic acid?
The canonical SMILES for 2-[3-methoxy-4-[2-oxo-2-(thiophen-2-ylmethylamino)ethoxy]phenyl]quinoline-4-carboxylic acid is COc1cc(-c2cc(C(=O)O)c3ccccc3n2)ccc1OCC(=O)NCc1cccs1.
What is the InChIKey of 2-[3-methoxy-4-[2-oxo-2-(thiophen-2-ylmethylamino)ethoxy]phenyl]quinoline-4-carboxylic acid?
The InChIKey is GXTAKLKHRCXOFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N2O5S/c1-30-22-11-15(20-12-18(24(28)29)17-6-2-3-7-19(17)26-20)8-9-21(22)31-14-23(27)25-13-16-5-4-10-32-16/h2-12H,13-14H2,1H3,(H,25,27)(H,28,29).
What are the key properties of 2-[3-methoxy-4-[2-oxo-2-(thiophen-2-ylmethylamino)ethoxy]phenyl]quinoline-4-carboxylic acid?
2-[3-methoxy-4-[2-oxo-2-(thiophen-2-ylmethylamino)ethoxy]phenyl]quinoline-4-carboxylic acid has a molecular weight of 448.50 g/mol, XLogP of 4.37, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-methoxy-4-[2-oxo-2-(thiophen-2-ylmethylamino)ethoxy]phenyl]quinoline-4-carboxylic acid is sourced from PubChem (CID 164622095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).