2-oxo-3-(4-phenoxyphenyl)sulfanyl-1H-quinoline-4-carboxylic acid

C22H15NO4S — CID 139572427

IUPAC2-oxo-3-(4-phenoxyphenyl)sulfanyl-1H-quinoline-4-carboxylic acid
SMILESO=C(O)c1c(Sc2ccc(Oc3ccccc3)cc2)c(=O)[nH]c2ccccc12
InChIInChI=1S/C22H15NO4S/c24-21-20(19(22(25)26)17-8-4-5-9-18(17)23-21)28-16-12-10-15(11-13-16)27-14-6-2-1-3-7-14/h1-13H,(H,23,24)(H,25,26)
InChIKeyHLONOROUPABRQF-UHFFFAOYSA-N
MW389.43 g/mol
LogP5.17
Rot. Bonds5

About 2-oxo-3-(4-phenoxyphenyl)sulfanyl-1H-quinoline-4-carboxylic acid

2-oxo-3-(4-phenoxyphenyl)sulfanyl-1H-quinoline-4-carboxylic acid (PubChem CID 139572427) has the molecular formula C22H15NO4S and a molecular weight of 389.43 g/mol. Its IUPAC name is 2-oxo-3-(4-phenoxyphenyl)sulfanyl-1H-quinoline-4-carboxylic acid.

Molecular Properties

Compound Name2-oxo-3-(4-phenoxyphenyl)sulfanyl-1H-quinoline-4-carboxylic acid
PubChem CID139572427
Molecular FormulaC22H15NO4S
Molecular Weight389.43 g/mol
Exact Mass389.07
IUPAC Name2-oxo-3-(4-phenoxyphenyl)sulfanyl-1H-quinoline-4-carboxylic acid
SMILESO=C(O)c1c(Sc2ccc(Oc3ccccc3)cc2)c(=O)[nH]c2ccccc12
InChIInChI=1S/C22H15NO4S/c24-21-20(19(22(25)26)17-8-4-5-9-18(17)23-21)28-16-12-10-15(11-13-16)27-14-6-2-1-3-7-14/h1-13H,(H,23,24)(H,25,26)
InChIKeyHLONOROUPABRQF-UHFFFAOYSA-N
XLogP5.17
TPSA79.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.43
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-chlorophenyl)sulfanyl-2-oxo-1H-quinoline-4-carboxylic acid
CID 90645721
3-(4-cyanophenyl)sulfanyl-2-oxo-1H-quinoline-4-carboxylic acid
CID 139572336
3-[4-(dimethylamino)phenyl]sulfanyl-2-oxo-1H-quinoline-4-carboxylic acid
CID 139572388
4-hydroxy-2-oxo-1H-quinoline-3-carboxylic acid
CID 54697499
9H-carbazole;phenoxybenzene
CID 160983526
4-hydroxy-2-oxo-N-[(4-phenoxyphenyl)methyl]-1H-thieno[3,4-b]pyridine-3-carboxamide
CID 58024570
3-[4-[4-(2,3-dicarboxyphenyl)sulfanylphenoxy]phenyl]sulfanylphthalic acid
CID 21434742
2-phenoxy-10H-acridin-9-one
CID 14029103
2-propan-2-yl-1H-indole-3-carboxylic acid
CID 84671443
4-[4-[4-(4-carboxyphenoxy)phenyl]sulfanylphenoxy]benzoic acid
CID 14177975
2-(phenylsulfanylmethyl)-1H-indole-3-carboxylic acid
CID 134158506
6-chloro-4-[4-(4-chlorophenoxy)phenyl]sulfanyl-1H-indole-2-carboxylic acid
CID 135358772

Frequently Asked Questions

What is the IUPAC name of 2-oxo-3-(4-phenoxyphenyl)sulfanyl-1H-quinoline-4-carboxylic acid?
The IUPAC name of 2-oxo-3-(4-phenoxyphenyl)sulfanyl-1H-quinoline-4-carboxylic acid (CID 139572427) is 2-oxo-3-(4-phenoxyphenyl)sulfanyl-1H-quinoline-4-carboxylic acid.
What is the SMILES notation for 2-oxo-3-(4-phenoxyphenyl)sulfanyl-1H-quinoline-4-carboxylic acid?
The canonical SMILES for 2-oxo-3-(4-phenoxyphenyl)sulfanyl-1H-quinoline-4-carboxylic acid is O=C(O)c1c(Sc2ccc(Oc3ccccc3)cc2)c(=O)[nH]c2ccccc12.
What is the InChIKey of 2-oxo-3-(4-phenoxyphenyl)sulfanyl-1H-quinoline-4-carboxylic acid?
The InChIKey is HLONOROUPABRQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15NO4S/c24-21-20(19(22(25)26)17-8-4-5-9-18(17)23-21)28-16-12-10-15(11-13-16)27-14-6-2-1-3-7-14/h1-13H,(H,23,24)(H,25,26).
What are the key properties of 2-oxo-3-(4-phenoxyphenyl)sulfanyl-1H-quinoline-4-carboxylic acid?
2-oxo-3-(4-phenoxyphenyl)sulfanyl-1H-quinoline-4-carboxylic acid has a molecular weight of 389.43 g/mol, XLogP of 5.17, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-3-(4-phenoxyphenyl)sulfanyl-1H-quinoline-4-carboxylic acid is sourced from PubChem (CID 139572427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).