1-[2-methyl-3-(pyridine-3-carbonylsulfanyl)propanoyl]-3,4-dihydro-2H-quinoline-2-carboxylic acid

C20H20N2O4S — CID 54062385

IUPAC1-[2-methyl-3-(pyridine-3-carbonylsulfanyl)propanoyl]-3,4-dihydro-2H-quinoline-2-carboxylic acid
SMILESCC(CSC(=O)c1cccnc1)C(=O)N1c2ccccc2CCC1C(=O)O
InChIInChI=1S/C20H20N2O4S/c1-13(12-27-20(26)15-6-4-10-21-11-15)18(23)22-16-7-3-2-5-14(16)8-9-17(22)19(24)25/h2-7,10-11,13,17H,8-9,12H2,1H3,(H,24,25)
InChIKeyMAQFOODQJGNFNF-UHFFFAOYSA-N
MW384.46 g/mol
LogP3.02
Rot. Bonds5

About 1-[2-methyl-3-(pyridine-3-carbonylsulfanyl)propanoyl]-3,4-dihydro-2H-quinoline-2-carboxylic acid

1-[2-methyl-3-(pyridine-3-carbonylsulfanyl)propanoyl]-3,4-dihydro-2H-quinoline-2-carboxylic acid (PubChem CID 54062385) has the molecular formula C20H20N2O4S and a molecular weight of 384.46 g/mol. Its IUPAC name is 1-[2-methyl-3-(pyridine-3-carbonylsulfanyl)propanoyl]-3,4-dihydro-2H-quinoline-2-carboxylic acid.

Molecular Properties

Compound Name1-[2-methyl-3-(pyridine-3-carbonylsulfanyl)propanoyl]-3,4-dihydro-2H-quinoline-2-carboxylic acid
PubChem CID54062385
Molecular FormulaC20H20N2O4S
Molecular Weight384.46 g/mol
Exact Mass384.11
IUPAC Name1-[2-methyl-3-(pyridine-3-carbonylsulfanyl)propanoyl]-3,4-dihydro-2H-quinoline-2-carboxylic acid
SMILESCC(CSC(=O)c1cccnc1)C(=O)N1c2ccccc2CCC1C(=O)O
InChIInChI=1S/C20H20N2O4S/c1-13(12-27-20(26)15-6-4-10-21-11-15)18(23)22-16-7-3-2-5-14(16)8-9-17(22)19(24)25/h2-7,10-11,13,17H,8-9,12H2,1H3,(H,24,25)
InChIKeyMAQFOODQJGNFNF-UHFFFAOYSA-N
XLogP3.02
TPSA87.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.46
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

(2S)-1-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]-3,4-dihydro-2H-quinoline-2-carboxylic acid
CID 13336755
(2R)-1-(2-benzoylsulfanylacetyl)-3,4-dihydro-2H-quinoline-2-carboxylic acid
CID 92982822
ethyl (2S)-1-[(2S)-3-benzoylsulfanyl-2-methylpropanoyl]-2,3-dihydroindole-2-carboxylate
CID 57272025
(3S)-2-(3-benzoylsulfanyl-2-methylpropanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 56639309
(4S)-3-[(2S)-3-benzoylsulfanyl-2-methylpropanoyl]-1-ethyl-2-oxoimidazolidine-4-carboxylic acid
CID 13053998
(4S)-3-[(2S)-3-benzoylsulfanyl-2-methylpropanoyl]-1-benzyl-2-oxoimidazolidine-4-carboxylic acid
CID 13054006
1-(4-carboxy-2-methylbutanoyl)-2,3-dihydroindole-2-carboxylic acid
CID 13105676
(2S)-1-(3-acetylsulfanylpropanoyl)-3,4-dihydro-2H-quinoline-2-carboxylic acid
CID 13336748
[1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-1-oxopropan-2-yl] pyridine-3-carboxylate
CID 23744902
(2S)-1-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]-3,4-dihydro-2H-quinoline-2-carboxylic acid
CID 13176835
(2S)-1-[(2R,4R)-4-carboxy-2-methylpentanoyl]-2,3-dihydroindole-2-carboxylic acid
CID 13105688
[1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-1-oxobutan-2-yl] pyridine-3-carboxylate
CID 23944113

Frequently Asked Questions

What is the IUPAC name of 1-[2-methyl-3-(pyridine-3-carbonylsulfanyl)propanoyl]-3,4-dihydro-2H-quinoline-2-carboxylic acid?
The IUPAC name of 1-[2-methyl-3-(pyridine-3-carbonylsulfanyl)propanoyl]-3,4-dihydro-2H-quinoline-2-carboxylic acid (CID 54062385) is 1-[2-methyl-3-(pyridine-3-carbonylsulfanyl)propanoyl]-3,4-dihydro-2H-quinoline-2-carboxylic acid.
What is the SMILES notation for 1-[2-methyl-3-(pyridine-3-carbonylsulfanyl)propanoyl]-3,4-dihydro-2H-quinoline-2-carboxylic acid?
The canonical SMILES for 1-[2-methyl-3-(pyridine-3-carbonylsulfanyl)propanoyl]-3,4-dihydro-2H-quinoline-2-carboxylic acid is CC(CSC(=O)c1cccnc1)C(=O)N1c2ccccc2CCC1C(=O)O.
What is the InChIKey of 1-[2-methyl-3-(pyridine-3-carbonylsulfanyl)propanoyl]-3,4-dihydro-2H-quinoline-2-carboxylic acid?
The InChIKey is MAQFOODQJGNFNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O4S/c1-13(12-27-20(26)15-6-4-10-21-11-15)18(23)22-16-7-3-2-5-14(16)8-9-17(22)19(24)25/h2-7,10-11,13,17H,8-9,12H2,1H3,(H,24,25).
What are the key properties of 1-[2-methyl-3-(pyridine-3-carbonylsulfanyl)propanoyl]-3,4-dihydro-2H-quinoline-2-carboxylic acid?
1-[2-methyl-3-(pyridine-3-carbonylsulfanyl)propanoyl]-3,4-dihydro-2H-quinoline-2-carboxylic acid has a molecular weight of 384.46 g/mol, XLogP of 3.02, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-methyl-3-(pyridine-3-carbonylsulfanyl)propanoyl]-3,4-dihydro-2H-quinoline-2-carboxylic acid is sourced from PubChem (CID 54062385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).