5-[(2-quinolin-8-ylsulfanylacetyl)amino]benzene-1,3-dicarboxylic acid

C19H14N2O5S — CID 2915450

IUPAC5-[(2-quinolin-8-ylsulfanylacetyl)amino]benzene-1,3-dicarboxylic acid
SMILESO=C(CSc1cccc2cccnc12)Nc1cc(C(=O)O)cc(C(=O)O)c1
InChIInChI=1S/C19H14N2O5S/c22-16(10-27-15-5-1-3-11-4-2-6-20-17(11)15)21-14-8-12(18(23)24)7-13(9-14)19(25)26/h1-9H,10H2,(H,21,22)(H,23,24)(H,25,26)
InChIKeyIYAYRFZLEPKOJW-UHFFFAOYSA-N
MW382.40 g/mol
LogP3.36
Rot. Bonds6

About 5-[(2-quinolin-8-ylsulfanylacetyl)amino]benzene-1,3-dicarboxylic acid

5-[(2-quinolin-8-ylsulfanylacetyl)amino]benzene-1,3-dicarboxylic acid (PubChem CID 2915450) has the molecular formula C19H14N2O5S and a molecular weight of 382.40 g/mol. Its IUPAC name is 5-[(2-quinolin-8-ylsulfanylacetyl)amino]benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name5-[(2-quinolin-8-ylsulfanylacetyl)amino]benzene-1,3-dicarboxylic acid
PubChem CID2915450
Molecular FormulaC19H14N2O5S
Molecular Weight382.40 g/mol
Exact Mass382.06
IUPAC Name5-[(2-quinolin-8-ylsulfanylacetyl)amino]benzene-1,3-dicarboxylic acid
SMILESO=C(CSc1cccc2cccnc12)Nc1cc(C(=O)O)cc(C(=O)O)c1
InChIInChI=1S/C19H14N2O5S/c22-16(10-27-15-5-1-3-11-4-2-6-20-17(11)15)21-14-8-12(18(23)24)7-13(9-14)19(25)26/h1-9H,10H2,(H,21,22)(H,23,24)(H,25,26)
InChIKeyIYAYRFZLEPKOJW-UHFFFAOYSA-N
XLogP3.36
TPSA116.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.40
LogP ≤ 53.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(2-quinolin-8-ylsulfanylacetyl)amino]benzene-1,3-dicarboxylic acid?
The IUPAC name of 5-[(2-quinolin-8-ylsulfanylacetyl)amino]benzene-1,3-dicarboxylic acid (CID 2915450) is 5-[(2-quinolin-8-ylsulfanylacetyl)amino]benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 5-[(2-quinolin-8-ylsulfanylacetyl)amino]benzene-1,3-dicarboxylic acid?
The canonical SMILES for 5-[(2-quinolin-8-ylsulfanylacetyl)amino]benzene-1,3-dicarboxylic acid is O=C(CSc1cccc2cccnc12)Nc1cc(C(=O)O)cc(C(=O)O)c1.
What is the InChIKey of 5-[(2-quinolin-8-ylsulfanylacetyl)amino]benzene-1,3-dicarboxylic acid?
The InChIKey is IYAYRFZLEPKOJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N2O5S/c22-16(10-27-15-5-1-3-11-4-2-6-20-17(11)15)21-14-8-12(18(23)24)7-13(9-14)19(25)26/h1-9H,10H2,(H,21,22)(H,23,24)(H,25,26).
What are the key properties of 5-[(2-quinolin-8-ylsulfanylacetyl)amino]benzene-1,3-dicarboxylic acid?
5-[(2-quinolin-8-ylsulfanylacetyl)amino]benzene-1,3-dicarboxylic acid has a molecular weight of 382.40 g/mol, XLogP of 3.36, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-quinolin-8-ylsulfanylacetyl)amino]benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 2915450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).