3-[4-(dimethylamino)phenyl]sulfanyl-2-oxo-1H-quinoline-4-carboxylic acid

C18H16N2O3S — CID 139572388

IUPAC3-[4-(dimethylamino)phenyl]sulfanyl-2-oxo-1H-quinoline-4-carboxylic acid
SMILESCN(C)c1ccc(Sc2c(C(=O)O)c3ccccc3[nH]c2=O)cc1
InChIInChI=1S/C18H16N2O3S/c1-20(2)11-7-9-12(10-8-11)24-16-15(18(22)23)13-5-3-4-6-14(13)19-17(16)21/h3-10H,1-2H3,(H,19,21)(H,22,23)
InChIKeyHGTFQWWOIBQYQI-UHFFFAOYSA-N
MW340.40 g/mol
LogP3.44
Rot. Bonds4

About 3-[4-(dimethylamino)phenyl]sulfanyl-2-oxo-1H-quinoline-4-carboxylic acid

3-[4-(dimethylamino)phenyl]sulfanyl-2-oxo-1H-quinoline-4-carboxylic acid (PubChem CID 139572388) has the molecular formula C18H16N2O3S and a molecular weight of 340.40 g/mol. Its IUPAC name is 3-[4-(dimethylamino)phenyl]sulfanyl-2-oxo-1H-quinoline-4-carboxylic acid.

Molecular Properties

Compound Name3-[4-(dimethylamino)phenyl]sulfanyl-2-oxo-1H-quinoline-4-carboxylic acid
PubChem CID139572388
Molecular FormulaC18H16N2O3S
Molecular Weight340.40 g/mol
Exact Mass340.09
IUPAC Name3-[4-(dimethylamino)phenyl]sulfanyl-2-oxo-1H-quinoline-4-carboxylic acid
SMILESCN(C)c1ccc(Sc2c(C(=O)O)c3ccccc3[nH]c2=O)cc1
InChIInChI=1S/C18H16N2O3S/c1-20(2)11-7-9-12(10-8-11)24-16-15(18(22)23)13-5-3-4-6-14(13)19-17(16)21/h3-10H,1-2H3,(H,19,21)(H,22,23)
InChIKeyHGTFQWWOIBQYQI-UHFFFAOYSA-N
XLogP3.44
TPSA73.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.40
LogP ≤ 53.44
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-cyanophenyl)sulfanyl-2-oxo-1H-quinoline-4-carboxylic acid
CID 139572336
4-hydroxy-2-oxo-1H-quinoline-3-carboxylic acid
CID 54697499
2-propan-2-yl-1H-indole-3-carboxylic acid
CID 84671443
2-[cyclobutyl(methyl)amino]-1H-indole-3-carboxylic acid
CID 115146312
2-[cyclopentyl(methyl)amino]-1H-indole-3-carboxylic acid
CID 115146311
3-[[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]sulfonylamino]-1H-indole-2-carboxylic acid
CID 91454028
2-(phenylsulfanylmethyl)-1H-indole-3-carboxylic acid
CID 134158506
2-[2-(4-carboxyphenyl)ethyl]-3,5,6-tris[4-(dimethylamino)pyridin-1-ium-1-yl]-4-phenylsulfanylbenzoic acid
CID 58214342
(1S,3R)-1-[4-(dimethylamino)phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
CID 906115
3-(4-fluoroanilino)-2-oxo-1H-quinoline-4-carboxylic acid
CID 139572181

Frequently Asked Questions

What is the IUPAC name of 3-[4-(dimethylamino)phenyl]sulfanyl-2-oxo-1H-quinoline-4-carboxylic acid?
The IUPAC name of 3-[4-(dimethylamino)phenyl]sulfanyl-2-oxo-1H-quinoline-4-carboxylic acid (CID 139572388) is 3-[4-(dimethylamino)phenyl]sulfanyl-2-oxo-1H-quinoline-4-carboxylic acid.
What is the SMILES notation for 3-[4-(dimethylamino)phenyl]sulfanyl-2-oxo-1H-quinoline-4-carboxylic acid?
The canonical SMILES for 3-[4-(dimethylamino)phenyl]sulfanyl-2-oxo-1H-quinoline-4-carboxylic acid is CN(C)c1ccc(Sc2c(C(=O)O)c3ccccc3[nH]c2=O)cc1.
What is the InChIKey of 3-[4-(dimethylamino)phenyl]sulfanyl-2-oxo-1H-quinoline-4-carboxylic acid?
The InChIKey is HGTFQWWOIBQYQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O3S/c1-20(2)11-7-9-12(10-8-11)24-16-15(18(22)23)13-5-3-4-6-14(13)19-17(16)21/h3-10H,1-2H3,(H,19,21)(H,22,23).
What are the key properties of 3-[4-(dimethylamino)phenyl]sulfanyl-2-oxo-1H-quinoline-4-carboxylic acid?
3-[4-(dimethylamino)phenyl]sulfanyl-2-oxo-1H-quinoline-4-carboxylic acid has a molecular weight of 340.40 g/mol, XLogP of 3.44, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(dimethylamino)phenyl]sulfanyl-2-oxo-1H-quinoline-4-carboxylic acid is sourced from PubChem (CID 139572388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).