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

C17H10N2O3S — CID 139572336

IUPAC3-(4-cyanophenyl)sulfanyl-2-oxo-1H-quinoline-4-carboxylic acid
SMILESN#Cc1ccc(Sc2c(C(=O)O)c3ccccc3[nH]c2=O)cc1
InChIInChI=1S/C17H10N2O3S/c18-9-10-5-7-11(8-6-10)23-15-14(17(21)22)12-3-1-2-4-13(12)19-16(15)20/h1-8H,(H,19,20)(H,21,22)
InChIKeyGPDFIMDFDJLMEM-UHFFFAOYSA-N
MW322.35 g/mol
LogP3.25
Rot. Bonds3

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

3-(4-cyanophenyl)sulfanyl-2-oxo-1H-quinoline-4-carboxylic acid (PubChem CID 139572336) has the molecular formula C17H10N2O3S and a molecular weight of 322.35 g/mol. Its IUPAC name is 3-(4-cyanophenyl)sulfanyl-2-oxo-1H-quinoline-4-carboxylic acid.

Molecular Properties

Compound Name3-(4-cyanophenyl)sulfanyl-2-oxo-1H-quinoline-4-carboxylic acid
PubChem CID139572336
Molecular FormulaC17H10N2O3S
Molecular Weight322.35 g/mol
Exact Mass322.04
IUPAC Name3-(4-cyanophenyl)sulfanyl-2-oxo-1H-quinoline-4-carboxylic acid
SMILESN#Cc1ccc(Sc2c(C(=O)O)c3ccccc3[nH]c2=O)cc1
InChIInChI=1S/C17H10N2O3S/c18-9-10-5-7-11(8-6-10)23-15-14(17(21)22)12-3-1-2-4-13(12)19-16(15)20/h1-8H,(H,19,20)(H,21,22)
InChIKeyGPDFIMDFDJLMEM-UHFFFAOYSA-N
XLogP3.25
TPSA93.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.35
LogP ≤ 53.25
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
2-oxo-3-(4-phenoxyphenyl)sulfanyl-1H-quinoline-4-carboxylic acid
CID 139572427
3-[4-(dimethylamino)phenyl]sulfanyl-2-oxo-1H-quinoline-4-carboxylic acid
CID 139572388
4-(2-methyl-1H-indole-3-carbonyl)benzonitrile
CID 10422724
4-hydroxy-2-oxo-1H-quinoline-3-carboxylic acid
CID 54697499
2-propan-2-yl-1H-indole-3-carboxylic acid
CID 84671443
[1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 4-cyanobenzoate
CID 16522679
4-(4-cyanophenyl)sulfanylphthalic acid
CID 91878236
2-(phenylsulfanylmethyl)-1H-indole-3-carboxylic acid
CID 134158506
3-(4-fluoroanilino)-2-oxo-1H-quinoline-4-carboxylic acid
CID 139572181
2-carbamoyl-1H-indole-3-carboxylic acid
CID 83814167
4-(2-methyl-1H-indol-3-yl)benzonitrile
CID 39231480

Frequently Asked Questions

What is the IUPAC name of 3-(4-cyanophenyl)sulfanyl-2-oxo-1H-quinoline-4-carboxylic acid?
The IUPAC name of 3-(4-cyanophenyl)sulfanyl-2-oxo-1H-quinoline-4-carboxylic acid (CID 139572336) is 3-(4-cyanophenyl)sulfanyl-2-oxo-1H-quinoline-4-carboxylic acid.
What is the SMILES notation for 3-(4-cyanophenyl)sulfanyl-2-oxo-1H-quinoline-4-carboxylic acid?
The canonical SMILES for 3-(4-cyanophenyl)sulfanyl-2-oxo-1H-quinoline-4-carboxylic acid is N#Cc1ccc(Sc2c(C(=O)O)c3ccccc3[nH]c2=O)cc1.
What is the InChIKey of 3-(4-cyanophenyl)sulfanyl-2-oxo-1H-quinoline-4-carboxylic acid?
The InChIKey is GPDFIMDFDJLMEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10N2O3S/c18-9-10-5-7-11(8-6-10)23-15-14(17(21)22)12-3-1-2-4-13(12)19-16(15)20/h1-8H,(H,19,20)(H,21,22).
What are the key properties of 3-(4-cyanophenyl)sulfanyl-2-oxo-1H-quinoline-4-carboxylic acid?
3-(4-cyanophenyl)sulfanyl-2-oxo-1H-quinoline-4-carboxylic acid has a molecular weight of 322.35 g/mol, XLogP of 3.25, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-cyanophenyl)sulfanyl-2-oxo-1H-quinoline-4-carboxylic acid is sourced from PubChem (CID 139572336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).