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

C19H17NO4S — CID 92982822

IUPAC(2R)-1-(2-benzoylsulfanylacetyl)-3,4-dihydro-2H-quinoline-2-carboxylic acid
SMILESO=C(SCC(=O)N1c2ccccc2CC[C@@H]1C(=O)O)c1ccccc1
InChIInChI=1S/C19H17NO4S/c21-17(12-25-19(24)14-7-2-1-3-8-14)20-15-9-5-4-6-13(15)10-11-16(20)18(22)23/h1-9,16H,10-12H2,(H,22,23)/t16-/m1/s1
InChIKeyZWFNTVVXWFIILY-MRXNPFEDSA-N
MW355.42 g/mol
LogP2.99
Rot. Bonds4

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

(2R)-1-(2-benzoylsulfanylacetyl)-3,4-dihydro-2H-quinoline-2-carboxylic acid (PubChem CID 92982822) has the molecular formula C19H17NO4S and a molecular weight of 355.42 g/mol. Its IUPAC name is (2R)-1-(2-benzoylsulfanylacetyl)-3,4-dihydro-2H-quinoline-2-carboxylic acid.

Molecular Properties

Compound Name(2R)-1-(2-benzoylsulfanylacetyl)-3,4-dihydro-2H-quinoline-2-carboxylic acid
PubChem CID92982822
Molecular FormulaC19H17NO4S
Molecular Weight355.42 g/mol
Exact Mass355.09
IUPAC Name(2R)-1-(2-benzoylsulfanylacetyl)-3,4-dihydro-2H-quinoline-2-carboxylic acid
SMILESO=C(SCC(=O)N1c2ccccc2CC[C@@H]1C(=O)O)c1ccccc1
InChIInChI=1S/C19H17NO4S/c21-17(12-25-19(24)14-7-2-1-3-8-14)20-15-9-5-4-6-13(15)10-11-16(20)18(22)23/h1-9,16H,10-12H2,(H,22,23)/t16-/m1/s1
InChIKeyZWFNTVVXWFIILY-MRXNPFEDSA-N
XLogP2.99
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.42
LogP ≤ 52.99
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-(3-acetylsulfanylpropanoyl)-3,4-dihydro-2H-quinoline-2-carboxylic acid
CID 13336748
1-[2-methyl-3-(pyridine-3-carbonylsulfanyl)propanoyl]-3,4-dihydro-2H-quinoline-2-carboxylic acid
CID 54062385
(2S)-1-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]-3,4-dihydro-2H-quinoline-2-carboxylic acid
CID 13336755
(2R)-1-(3-benzoylsulfanyl-2-methylpropanoyl)-2,3-dihydroindole-2-carboxylic acid
CID 135350886
1-[3-[[3-(2-carboxy-2,3-dihydroindol-1-yl)-3-oxopropyl]disulfanyl]propanoyl]-2,3-dihydroindole-2-carboxylic acid
CID 12764263
(2S)-1-(2-chloroacetyl)-2,3-dihydroindole-2-carboxylic acid
CID 70127349
(2S)-1-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]-3,4-dihydro-2H-quinoline-2-carboxylic acid
CID 13176835
1-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]-3,4-dihydro-2H-quinoline-2-carboxylic acid
CID 139747298
1-(3-aminopropanoyl)-2,3-dihydroindole-2-carboxylic acid
CID 78967661
1-[3-(oxolan-2-yl)propanoyl]-2,3-dihydroindole-2-carboxylic acid
CID 43172331
3-chloro-1-[(2S)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]propan-1-one
CID 36690377
ethyl 1-[(2S)-3-benzoylsulfanyl-2-methylpropanoyl]-2,3-dihydroindole-2-carboxylate
CID 57054254

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(2-benzoylsulfanylacetyl)-3,4-dihydro-2H-quinoline-2-carboxylic acid?
The IUPAC name of (2R)-1-(2-benzoylsulfanylacetyl)-3,4-dihydro-2H-quinoline-2-carboxylic acid (CID 92982822) is (2R)-1-(2-benzoylsulfanylacetyl)-3,4-dihydro-2H-quinoline-2-carboxylic acid.
What is the SMILES notation for (2R)-1-(2-benzoylsulfanylacetyl)-3,4-dihydro-2H-quinoline-2-carboxylic acid?
The canonical SMILES for (2R)-1-(2-benzoylsulfanylacetyl)-3,4-dihydro-2H-quinoline-2-carboxylic acid is O=C(SCC(=O)N1c2ccccc2CC[C@@H]1C(=O)O)c1ccccc1.
What is the InChIKey of (2R)-1-(2-benzoylsulfanylacetyl)-3,4-dihydro-2H-quinoline-2-carboxylic acid?
The InChIKey is ZWFNTVVXWFIILY-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H17NO4S/c21-17(12-25-19(24)14-7-2-1-3-8-14)20-15-9-5-4-6-13(15)10-11-16(20)18(22)23/h1-9,16H,10-12H2,(H,22,23)/t16-/m1/s1.
What are the key properties of (2R)-1-(2-benzoylsulfanylacetyl)-3,4-dihydro-2H-quinoline-2-carboxylic acid?
(2R)-1-(2-benzoylsulfanylacetyl)-3,4-dihydro-2H-quinoline-2-carboxylic acid has a molecular weight of 355.42 g/mol, XLogP of 2.99, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(2-benzoylsulfanylacetyl)-3,4-dihydro-2H-quinoline-2-carboxylic acid is sourced from PubChem (CID 92982822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).