1-(2-propan-2-ylsulfanylacetyl)-3,4-dihydro-2H-quinoline-5-carboxylic acid

C15H19NO3S — CID 60831334

IUPAC1-(2-propan-2-ylsulfanylacetyl)-3,4-dihydro-2H-quinoline-5-carboxylic acid
SMILESCC(C)SCC(=O)N1CCCc2c(C(=O)O)cccc21
InChIInChI=1S/C15H19NO3S/c1-10(2)20-9-14(17)16-8-4-6-11-12(15(18)19)5-3-7-13(11)16/h3,5,7,10H,4,6,8-9H2,1-2H3,(H,18,19)
InChIKeyCAONFLAUQXQHQU-UHFFFAOYSA-N
MW293.39 g/mol
LogP2.81
Rot. Bonds4

About 1-(2-propan-2-ylsulfanylacetyl)-3,4-dihydro-2H-quinoline-5-carboxylic acid

1-(2-propan-2-ylsulfanylacetyl)-3,4-dihydro-2H-quinoline-5-carboxylic acid (PubChem CID 60831334) has the molecular formula C15H19NO3S and a molecular weight of 293.39 g/mol. Its IUPAC name is 1-(2-propan-2-ylsulfanylacetyl)-3,4-dihydro-2H-quinoline-5-carboxylic acid.

Molecular Properties

Compound Name1-(2-propan-2-ylsulfanylacetyl)-3,4-dihydro-2H-quinoline-5-carboxylic acid
PubChem CID60831334
Molecular FormulaC15H19NO3S
Molecular Weight293.39 g/mol
Exact Mass293.11
IUPAC Name1-(2-propan-2-ylsulfanylacetyl)-3,4-dihydro-2H-quinoline-5-carboxylic acid
SMILESCC(C)SCC(=O)N1CCCc2c(C(=O)O)cccc21
InChIInChI=1S/C15H19NO3S/c1-10(2)20-9-14(17)16-8-4-6-11-12(15(18)19)5-3-7-13(11)16/h3,5,7,10H,4,6,8-9H2,1-2H3,(H,18,19)
InChIKeyCAONFLAUQXQHQU-UHFFFAOYSA-N
XLogP2.81
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.39
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(propan-2-ylamino)acetyl]-3,4-dihydro-2H-quinoline-5-carboxylic acid
CID 61161658
1-(3-methoxy-3-methylbutanoyl)-3,4-dihydro-2H-quinoline-5-carboxylic acid
CID 103018301
1-(3-methylbutanoyl)-3,4-dihydro-2H-quinoline-5-carboxamide
CID 86998468
1-[(2S,3S)-2-amino-3-methylpentanoyl]-3,4-dihydro-2H-quinoline-5-carboxylic acid
CID 61159737
1-[2-(azetidin-3-yl)acetyl]-3,4-dihydro-2H-quinoline-5-carboxylic acid
CID 64611406
1-(4-ethoxybutanoyl)-3,4-dihydro-2H-quinoline-5-carboxylic acid
CID 78979818
1-[2-[(2-aminoacetyl)amino]acetyl]-3,4-dihydro-2H-quinoline-5-carboxylic acid
CID 61162245
1-[cyclopropylmethyl(methyl)carbamoyl]-3,4-dihydro-2H-quinoline-5-carboxylic acid
CID 61208432
1-(1-cyclopropylethylcarbamoyl)-3,4-dihydro-2H-quinoline-5-carboxylic acid
CID 61197187
1-propan-2-ylsulfonyl-3,4-dihydro-2H-quinoline-5-carboxylic acid
CID 60858133
1-[2-(2-methylpropylsulfonyl)acetyl]-3,4-dihydro-2H-quinoline-5-carboxamide
CID 86998450
1-(cyclopentanecarbonyl)-3,4-dihydro-2H-quinoline-5-carboxylic acid
CID 45382581

Frequently Asked Questions

What is the IUPAC name of 1-(2-propan-2-ylsulfanylacetyl)-3,4-dihydro-2H-quinoline-5-carboxylic acid?
The IUPAC name of 1-(2-propan-2-ylsulfanylacetyl)-3,4-dihydro-2H-quinoline-5-carboxylic acid (CID 60831334) is 1-(2-propan-2-ylsulfanylacetyl)-3,4-dihydro-2H-quinoline-5-carboxylic acid.
What is the SMILES notation for 1-(2-propan-2-ylsulfanylacetyl)-3,4-dihydro-2H-quinoline-5-carboxylic acid?
The canonical SMILES for 1-(2-propan-2-ylsulfanylacetyl)-3,4-dihydro-2H-quinoline-5-carboxylic acid is CC(C)SCC(=O)N1CCCc2c(C(=O)O)cccc21.
What is the InChIKey of 1-(2-propan-2-ylsulfanylacetyl)-3,4-dihydro-2H-quinoline-5-carboxylic acid?
The InChIKey is CAONFLAUQXQHQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO3S/c1-10(2)20-9-14(17)16-8-4-6-11-12(15(18)19)5-3-7-13(11)16/h3,5,7,10H,4,6,8-9H2,1-2H3,(H,18,19).
What are the key properties of 1-(2-propan-2-ylsulfanylacetyl)-3,4-dihydro-2H-quinoline-5-carboxylic acid?
1-(2-propan-2-ylsulfanylacetyl)-3,4-dihydro-2H-quinoline-5-carboxylic acid has a molecular weight of 293.39 g/mol, XLogP of 2.81, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-propan-2-ylsulfanylacetyl)-3,4-dihydro-2H-quinoline-5-carboxylic acid is sourced from PubChem (CID 60831334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).