1-(2-butylsulfanylacetyl)-3,4-dihydro-2H-quinoline-3-carboxylic acid

C16H21NO3S — CID 106902458

IUPAC1-(2-butylsulfanylacetyl)-3,4-dihydro-2H-quinoline-3-carboxylic acid
SMILESCCCCSCC(=O)N1CC(C(=O)O)Cc2ccccc21
InChIInChI=1S/C16H21NO3S/c1-2-3-8-21-11-15(18)17-10-13(16(19)20)9-12-6-4-5-7-14(12)17/h4-7,13H,2-3,8-11H2,1H3,(H,19,20)
InChIKeyRXHSNSIQNBDZRE-UHFFFAOYSA-N
MW307.42 g/mol
LogP2.81
Rot. Bonds6

About 1-(2-butylsulfanylacetyl)-3,4-dihydro-2H-quinoline-3-carboxylic acid

1-(2-butylsulfanylacetyl)-3,4-dihydro-2H-quinoline-3-carboxylic acid (PubChem CID 106902458) has the molecular formula C16H21NO3S and a molecular weight of 307.42 g/mol. Its IUPAC name is 1-(2-butylsulfanylacetyl)-3,4-dihydro-2H-quinoline-3-carboxylic acid.

Molecular Properties

Compound Name1-(2-butylsulfanylacetyl)-3,4-dihydro-2H-quinoline-3-carboxylic acid
PubChem CID106902458
Molecular FormulaC16H21NO3S
Molecular Weight307.42 g/mol
Exact Mass307.12
IUPAC Name1-(2-butylsulfanylacetyl)-3,4-dihydro-2H-quinoline-3-carboxylic acid
SMILESCCCCSCC(=O)N1CC(C(=O)O)Cc2ccccc21
InChIInChI=1S/C16H21NO3S/c1-2-3-8-21-11-15(18)17-10-13(16(19)20)9-12-6-4-5-7-14(12)17/h4-7,13H,2-3,8-11H2,1H3,(H,19,20)
InChIKeyRXHSNSIQNBDZRE-UHFFFAOYSA-N
XLogP2.81
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.42
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-butanoyl-3,4-dihydro-2H-quinoline-3-carboxylic acid
CID 106902190
1-(3-propoxypropanoyl)-3,4-dihydro-2H-quinoline-3-carboxylic acid
CID 106902474
1-(2-methylsulfonylacetyl)-3,4-dihydro-2H-quinoline-3-carboxylic acid
CID 106902475
1-(2,2-dimethylpropylcarbamoyl)-3,4-dihydro-2H-quinoline-3-carboxylic acid
CID 106902849
1-[butan-2-yl(methyl)carbamoyl]-3,4-dihydro-2H-quinoline-3-carboxylic acid
CID 106902836
1-(1-methylpyrrole-2-carbonyl)-3,4-dihydro-2H-quinoline-3-carboxylic acid
CID 106902409
1-[2-(prop-2-enylamino)acetyl]-3,4-dihydro-2H-quinoline-3-carboxylic acid
CID 106901919
1-[2-(oxolan-2-yl)acetyl]-3,4-dihydro-2H-quinoline-3-carboxylic acid
CID 106902142
1-(1H-pyrrole-2-carbonyl)-3,4-dihydro-2H-quinoline-3-carboxylic acid
CID 106902469
1-[(2-methylcyclopropyl)methylcarbamoyl]-3,4-dihydro-2H-quinoline-3-carboxylic acid
CID 106902875
1-(2-methyl-2,3-dihydroindol-1-yl)-2-(3-phenylpropylsulfanyl)ethanone
CID 5149446
1-(cyclopropylmethyl)-3,4-dihydro-2H-quinoline-3-carboxylic acid
CID 106902942

Frequently Asked Questions

What is the IUPAC name of 1-(2-butylsulfanylacetyl)-3,4-dihydro-2H-quinoline-3-carboxylic acid?
The IUPAC name of 1-(2-butylsulfanylacetyl)-3,4-dihydro-2H-quinoline-3-carboxylic acid (CID 106902458) is 1-(2-butylsulfanylacetyl)-3,4-dihydro-2H-quinoline-3-carboxylic acid.
What is the SMILES notation for 1-(2-butylsulfanylacetyl)-3,4-dihydro-2H-quinoline-3-carboxylic acid?
The canonical SMILES for 1-(2-butylsulfanylacetyl)-3,4-dihydro-2H-quinoline-3-carboxylic acid is CCCCSCC(=O)N1CC(C(=O)O)Cc2ccccc21.
What is the InChIKey of 1-(2-butylsulfanylacetyl)-3,4-dihydro-2H-quinoline-3-carboxylic acid?
The InChIKey is RXHSNSIQNBDZRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3S/c1-2-3-8-21-11-15(18)17-10-13(16(19)20)9-12-6-4-5-7-14(12)17/h4-7,13H,2-3,8-11H2,1H3,(H,19,20).
What are the key properties of 1-(2-butylsulfanylacetyl)-3,4-dihydro-2H-quinoline-3-carboxylic acid?
1-(2-butylsulfanylacetyl)-3,4-dihydro-2H-quinoline-3-carboxylic acid has a molecular weight of 307.42 g/mol, XLogP of 2.81, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-butylsulfanylacetyl)-3,4-dihydro-2H-quinoline-3-carboxylic acid is sourced from PubChem (CID 106902458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).