4-oxo-6-phenylsulfanyl-1H-quinoline-2-carboxylic acid

C16H11NO3S — CID 90673418

IUPAC4-oxo-6-phenylsulfanyl-1H-quinoline-2-carboxylic acid
SMILESO=C(O)c1cc(=O)c2cc(Sc3ccccc3)ccc2[nH]1
InChIInChI=1S/C16H11NO3S/c18-15-9-14(16(19)20)17-13-7-6-11(8-12(13)15)21-10-4-2-1-3-5-10/h1-9H,(H,17,18)(H,19,20)
InChIKeyDKUONYGCFNCFOQ-UHFFFAOYSA-N
MW297.33 g/mol
LogP3.38
Rot. Bonds3

About 4-oxo-6-phenylsulfanyl-1H-quinoline-2-carboxylic acid

4-oxo-6-phenylsulfanyl-1H-quinoline-2-carboxylic acid (PubChem CID 90673418) has the molecular formula C16H11NO3S and a molecular weight of 297.33 g/mol. Its IUPAC name is 4-oxo-6-phenylsulfanyl-1H-quinoline-2-carboxylic acid.

Molecular Properties

Compound Name4-oxo-6-phenylsulfanyl-1H-quinoline-2-carboxylic acid
PubChem CID90673418
Molecular FormulaC16H11NO3S
Molecular Weight297.33 g/mol
Exact Mass297.05
IUPAC Name4-oxo-6-phenylsulfanyl-1H-quinoline-2-carboxylic acid
SMILESO=C(O)c1cc(=O)c2cc(Sc3ccccc3)ccc2[nH]1
InChIInChI=1S/C16H11NO3S/c18-15-9-14(16(19)20)17-13-7-6-11(8-12(13)15)21-10-4-2-1-3-5-10/h1-9H,(H,17,18)(H,19,20)
InChIKeyDKUONYGCFNCFOQ-UHFFFAOYSA-N
XLogP3.38
TPSA70.16 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.33
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-oxo-6-phenylsulfanyl-1H-quinoline-2-carboxylic acid?
The IUPAC name of 4-oxo-6-phenylsulfanyl-1H-quinoline-2-carboxylic acid (CID 90673418) is 4-oxo-6-phenylsulfanyl-1H-quinoline-2-carboxylic acid.
What is the SMILES notation for 4-oxo-6-phenylsulfanyl-1H-quinoline-2-carboxylic acid?
The canonical SMILES for 4-oxo-6-phenylsulfanyl-1H-quinoline-2-carboxylic acid is O=C(O)c1cc(=O)c2cc(Sc3ccccc3)ccc2[nH]1.
What is the InChIKey of 4-oxo-6-phenylsulfanyl-1H-quinoline-2-carboxylic acid?
The InChIKey is DKUONYGCFNCFOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11NO3S/c18-15-9-14(16(19)20)17-13-7-6-11(8-12(13)15)21-10-4-2-1-3-5-10/h1-9H,(H,17,18)(H,19,20).
What are the key properties of 4-oxo-6-phenylsulfanyl-1H-quinoline-2-carboxylic acid?
4-oxo-6-phenylsulfanyl-1H-quinoline-2-carboxylic acid has a molecular weight of 297.33 g/mol, XLogP of 3.38, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-6-phenylsulfanyl-1H-quinoline-2-carboxylic acid is sourced from PubChem (CID 90673418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).