2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid

C17H16N2O3S — CID 757322

IUPAC2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid
SMILESO=C(O)c1cccnc1SCC(=O)N1CCCc2ccccc21
InChIInChI=1S/C17H16N2O3S/c20-15(11-23-16-13(17(21)22)7-3-9-18-16)19-10-4-6-12-5-1-2-8-14(12)19/h1-3,5,7-9H,4,6,10-11H2,(H,21,22)
InChIKeyDWCUYLNBWSGMCD-UHFFFAOYSA-N
MW328.39 g/mol
LogP2.85
Rot. Bonds4

About 2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid

2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid (PubChem CID 757322) has the molecular formula C17H16N2O3S and a molecular weight of 328.39 g/mol. Its IUPAC name is 2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid
PubChem CID757322
Molecular FormulaC17H16N2O3S
Molecular Weight328.39 g/mol
Exact Mass328.09
IUPAC Name2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid
SMILESO=C(O)c1cccnc1SCC(=O)N1CCCc2ccccc21
InChIInChI=1S/C17H16N2O3S/c20-15(11-23-16-13(17(21)22)7-3-9-18-16)19-10-4-6-12-5-1-2-8-14(12)19/h1-3,5,7-9H,4,6,10-11H2,(H,21,22)
InChIKeyDWCUYLNBWSGMCD-UHFFFAOYSA-N
XLogP2.85
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.39
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(Propylthio)nicotinic acid
CID 2774526
2-(Pentylthio)nicotinic acid
CID 2774528
2-[(2-Phenylethyl)thio]nicotinic acid
CID 888706
2-(Phenylthio)-3-pyridinecarboxylic acid
CID 725029
2-(Allylthio)nicotinic acid
CID 1810568
2-(Ethylthio)nicotinic acid
CID 591734
3-Pyridinecarboxylic acid, 2-[(phenylmethyl)thio]-
CID 757779
2-[2-[Cyclohexyl(ethyl)amino]-2-oxoethyl]sulfanylpyridine-3-carboxylic acid
CID 2471366
2-((2,5-Dioxo-1-propylpyrrolidin-3-yl)thio)nicotinic acid
CID 2973800
2-{[2,5-Dioxo-1-(1-phenylethyl)-3-pyrrolidinyl]thio}nicotinic acid
CID 2976313
2-[(2-Oxo-2-phenylethyl)thio]nicotinic acid
CID 2046224
2-[(4-Nitrophenyl)methylsulfanyl]pyridine-3-carboxylic acid
CID 673235

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid?
The IUPAC name of 2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid (CID 757322) is 2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid.
What is the SMILES notation for 2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid?
The canonical SMILES for 2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid is O=C(O)c1cccnc1SCC(=O)N1CCCc2ccccc21.
What is the InChIKey of 2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid?
The InChIKey is DWCUYLNBWSGMCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O3S/c20-15(11-23-16-13(17(21)22)7-3-9-18-16)19-10-4-6-12-5-1-2-8-14(12)19/h1-3,5,7-9H,4,6,10-11H2,(H,21,22).
What are the key properties of 2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid?
2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid has a molecular weight of 328.39 g/mol, XLogP of 2.85, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid is sourced from PubChem (CID 757322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).