S-[2-oxo-2-(pyridin-3-ylamino)ethyl] 6-methyl-3,4-dihydro-2H-quinoline-1-carbothioate;2,2,2-trifluoroacetic acid

C20H20F3N3O4S — CID 24878389

IUPACS-[2-oxo-2-(pyridin-3-ylamino)ethyl] 6-methyl-3,4-dihydro-2H-quinoline-1-carbothioate;2,2,2-trifluoroacetic acid
SMILESCc1ccc2c(c1)CCCN2C(=O)SCC(=O)Nc1cccnc1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H19N3O2S.C2HF3O2/c1-13-6-7-16-14(10-13)4-3-9-21(16)18(23)24-12-17(22)20-15-5-2-8-19-11-15;3-2(4,5)1(6)7/h2,5-8,10-11H,3-4,9,12H2,1H3,(H,20,22);(H,6,7)
InChIKeyQMEZPESSSDSFSJ-UHFFFAOYSA-N
MW455.46 g/mol
LogP4.27
Rot. Bonds3

About S-[2-oxo-2-(pyridin-3-ylamino)ethyl] 6-methyl-3,4-dihydro-2H-quinoline-1-carbothioate;2,2,2-trifluoroacetic acid

S-[2-oxo-2-(pyridin-3-ylamino)ethyl] 6-methyl-3,4-dihydro-2H-quinoline-1-carbothioate;2,2,2-trifluoroacetic acid (PubChem CID 24878389) has the molecular formula C20H20F3N3O4S and a molecular weight of 455.46 g/mol. Its IUPAC name is S-[2-oxo-2-(pyridin-3-ylamino)ethyl] 6-methyl-3,4-dihydro-2H-quinoline-1-carbothioate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameS-[2-oxo-2-(pyridin-3-ylamino)ethyl] 6-methyl-3,4-dihydro-2H-quinoline-1-carbothioate;2,2,2-trifluoroacetic acid
PubChem CID24878389
Molecular FormulaC20H20F3N3O4S
Molecular Weight455.46 g/mol
Exact Mass455.11
IUPAC NameS-[2-oxo-2-(pyridin-3-ylamino)ethyl] 6-methyl-3,4-dihydro-2H-quinoline-1-carbothioate;2,2,2-trifluoroacetic acid
SMILESCc1ccc2c(c1)CCCN2C(=O)SCC(=O)Nc1cccnc1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H19N3O2S.C2HF3O2/c1-13-6-7-16-14(10-13)4-3-9-21(16)18(23)24-12-17(22)20-15-5-2-8-19-11-15;3-2(4,5)1(6)7/h2,5-8,10-11H,3-4,9,12H2,1H3,(H,20,22);(H,6,7)
InChIKeyQMEZPESSSDSFSJ-UHFFFAOYSA-N
XLogP4.27
TPSA99.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.46
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

S-[2-oxo-2-(pyridin-4-ylamino)ethyl] 6-methyl-3,4-dihydro-2H-quinoline-1-carbothioate;1,1,1-trifluoropropan-2-one
CID 24878499
S-[2-(4-acetamidoanilino)-2-oxoethyl] 6-methyl-3,4-dihydro-2H-quinoline-1-carbothioate
CID 24877246
S-[2-oxo-2-(4-pyrazol-1-ylanilino)ethyl] 6-methyl-3,4-dihydro-2H-quinoline-1-carbothioate
CID 24878278
S-[2-oxo-2-(quinolin-8-ylamino)ethyl] 6-methyl-3,4-dihydro-2H-quinoline-1-carbothioate;1,1,1-trifluoropropan-2-one
CID 24876884
S-[2-oxo-2-(2-phenylanilino)ethyl] 6-methyl-3,4-dihydro-2H-quinoline-1-carbothioate
CID 24878608
2-[2-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-N-(4-methylphenyl)acetamide
CID 34225384
S-[2-(4-morpholin-4-ylanilino)-2-oxoethyl] 6-methyl-3,4-dihydro-2H-quinoline-1-carbothioate
CID 24877472
N-(4-methylphenyl)-2-[2-oxo-2-[6-(trifluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]ethyl]sulfanylacetamide
CID 55671719
2-anilino-1-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone;hydrochloride
CID 119685862
1-(1-methyl-2,3-dihydroindol-5-yl)-3-pyridin-3-ylurea;hydrochloride
CID 11957462
4-methyl-N-[1-(pyridine-3-carbonyl)-3,4-dihydro-2H-quinolin-6-yl]benzamide
CID 112505958
1-(1-acetyl-2,3-dihydroindol-5-yl)-3-pyridin-3-ylurea
CID 18101699

Frequently Asked Questions

What is the IUPAC name of S-[2-oxo-2-(pyridin-3-ylamino)ethyl] 6-methyl-3,4-dihydro-2H-quinoline-1-carbothioate;2,2,2-trifluoroacetic acid?
The IUPAC name of S-[2-oxo-2-(pyridin-3-ylamino)ethyl] 6-methyl-3,4-dihydro-2H-quinoline-1-carbothioate;2,2,2-trifluoroacetic acid (CID 24878389) is S-[2-oxo-2-(pyridin-3-ylamino)ethyl] 6-methyl-3,4-dihydro-2H-quinoline-1-carbothioate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for S-[2-oxo-2-(pyridin-3-ylamino)ethyl] 6-methyl-3,4-dihydro-2H-quinoline-1-carbothioate;2,2,2-trifluoroacetic acid?
The canonical SMILES for S-[2-oxo-2-(pyridin-3-ylamino)ethyl] 6-methyl-3,4-dihydro-2H-quinoline-1-carbothioate;2,2,2-trifluoroacetic acid is Cc1ccc2c(c1)CCCN2C(=O)SCC(=O)Nc1cccnc1.O=C(O)C(F)(F)F.
What is the InChIKey of S-[2-oxo-2-(pyridin-3-ylamino)ethyl] 6-methyl-3,4-dihydro-2H-quinoline-1-carbothioate;2,2,2-trifluoroacetic acid?
The InChIKey is QMEZPESSSDSFSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O2S.C2HF3O2/c1-13-6-7-16-14(10-13)4-3-9-21(16)18(23)24-12-17(22)20-15-5-2-8-19-11-15;3-2(4,5)1(6)7/h2,5-8,10-11H,3-4,9,12H2,1H3,(H,20,22);(H,6,7).
What are the key properties of S-[2-oxo-2-(pyridin-3-ylamino)ethyl] 6-methyl-3,4-dihydro-2H-quinoline-1-carbothioate;2,2,2-trifluoroacetic acid?
S-[2-oxo-2-(pyridin-3-ylamino)ethyl] 6-methyl-3,4-dihydro-2H-quinoline-1-carbothioate;2,2,2-trifluoroacetic acid has a molecular weight of 455.46 g/mol, XLogP of 4.27, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-oxo-2-(pyridin-3-ylamino)ethyl] 6-methyl-3,4-dihydro-2H-quinoline-1-carbothioate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 24878389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).