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

C15H17NO4S — CID 13336748

IUPAC(2S)-1-(3-acetylsulfanylpropanoyl)-3,4-dihydro-2H-quinoline-2-carboxylic acid
SMILESCC(=O)SCCC(=O)N1c2ccccc2CC[C@H]1C(=O)O
InChIInChI=1S/C15H17NO4S/c1-10(17)21-9-8-14(18)16-12-5-3-2-4-11(12)6-7-13(16)15(19)20/h2-5,13H,6-9H2,1H3,(H,19,20)/t13-/m0/s1
InChIKeyTXPAKRVLXBZXOC-ZDUSSCGKSA-N
MW307.37 g/mol
LogP2.09
Rot. Bonds4

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

(2S)-1-(3-acetylsulfanylpropanoyl)-3,4-dihydro-2H-quinoline-2-carboxylic acid (PubChem CID 13336748) has the molecular formula C15H17NO4S and a molecular weight of 307.37 g/mol. Its IUPAC name is (2S)-1-(3-acetylsulfanylpropanoyl)-3,4-dihydro-2H-quinoline-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-(3-acetylsulfanylpropanoyl)-3,4-dihydro-2H-quinoline-2-carboxylic acid
PubChem CID13336748
Molecular FormulaC15H17NO4S
Molecular Weight307.37 g/mol
Exact Mass307.09
IUPAC Name(2S)-1-(3-acetylsulfanylpropanoyl)-3,4-dihydro-2H-quinoline-2-carboxylic acid
SMILESCC(=O)SCCC(=O)N1c2ccccc2CC[C@H]1C(=O)O
InChIInChI=1S/C15H17NO4S/c1-10(17)21-9-8-14(18)16-12-5-3-2-4-11(12)6-7-13(16)15(19)20/h2-5,13H,6-9H2,1H3,(H,19,20)/t13-/m0/s1
InChIKeyTXPAKRVLXBZXOC-ZDUSSCGKSA-N
XLogP2.09
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.37
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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
1-[3-[[3-(2-carboxy-2,3-dihydroindol-1-yl)-3-oxopropyl]disulfanyl]propanoyl]-2,3-dihydroindole-2-carboxylic acid
CID 12764263
1-(3-acetylsulfanylpropanoyl)-5,6-dimethoxy-2,3-dihydroindole-2-carboxylic acid
CID 23313834
1-(3-aminopropanoyl)-2,3-dihydroindole-2-carboxylic acid
CID 78967661
3-chloro-1-[(2S)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]propan-1-one
CID 36690377
1-heptanoyl-2,3-dihydroindole-2-carboxylic acid
CID 43359818
(2S,4S)-1-(3-acetylsulfanylpropanoyl)-4-(2-phenylethyl)pyrrolidine-2-carboxylic acid
CID 88746257
1-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]-3,4-dihydro-2H-quinoline-2-carboxylic acid
CID 139747298
1-[2-methyl-3-(pyridine-3-carbonylsulfanyl)propanoyl]-3,4-dihydro-2H-quinoline-2-carboxylic acid
CID 54062385
(2S,4S)-1-(3-acetylsulfanylpropanoyl)-4-(3-phenylpropyl)pyrrolidine-2-carboxylic acid
CID 88746758
1-acetyl-2,3-dihydroindole-2-carboxylic acid
CID 10058771

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(3-acetylsulfanylpropanoyl)-3,4-dihydro-2H-quinoline-2-carboxylic acid?
The IUPAC name of (2S)-1-(3-acetylsulfanylpropanoyl)-3,4-dihydro-2H-quinoline-2-carboxylic acid (CID 13336748) is (2S)-1-(3-acetylsulfanylpropanoyl)-3,4-dihydro-2H-quinoline-2-carboxylic acid.
What is the SMILES notation for (2S)-1-(3-acetylsulfanylpropanoyl)-3,4-dihydro-2H-quinoline-2-carboxylic acid?
The canonical SMILES for (2S)-1-(3-acetylsulfanylpropanoyl)-3,4-dihydro-2H-quinoline-2-carboxylic acid is CC(=O)SCCC(=O)N1c2ccccc2CC[C@H]1C(=O)O.
What is the InChIKey of (2S)-1-(3-acetylsulfanylpropanoyl)-3,4-dihydro-2H-quinoline-2-carboxylic acid?
The InChIKey is TXPAKRVLXBZXOC-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H17NO4S/c1-10(17)21-9-8-14(18)16-12-5-3-2-4-11(12)6-7-13(16)15(19)20/h2-5,13H,6-9H2,1H3,(H,19,20)/t13-/m0/s1.
What are the key properties of (2S)-1-(3-acetylsulfanylpropanoyl)-3,4-dihydro-2H-quinoline-2-carboxylic acid?
(2S)-1-(3-acetylsulfanylpropanoyl)-3,4-dihydro-2H-quinoline-2-carboxylic acid has a molecular weight of 307.37 g/mol, XLogP of 2.09, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(3-acetylsulfanylpropanoyl)-3,4-dihydro-2H-quinoline-2-carboxylic acid is sourced from PubChem (CID 13336748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).