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

C21H22F3N3O3S — CID 24878499

IUPACS-[2-oxo-2-(pyridin-4-ylamino)ethyl] 6-methyl-3,4-dihydro-2H-quinoline-1-carbothioate;1,1,1-trifluoropropan-2-one
SMILESCC(=O)C(F)(F)F.Cc1ccc2c(c1)CCCN2C(=O)SCC(=O)Nc1ccncc1
InChIInChI=1S/C18H19N3O2S.C3H3F3O/c1-13-4-5-16-14(11-13)3-2-10-21(16)18(23)24-12-17(22)20-15-6-8-19-9-7-15;1-2(7)3(4,5)6/h4-9,11H,2-3,10,12H2,1H3,(H,19,20,22);1H3
InChIKeyPPJVVLHSBSJMLG-UHFFFAOYSA-N
MW453.49 g/mol
LogP4.77
Rot. Bonds3

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

S-[2-oxo-2-(pyridin-4-ylamino)ethyl] 6-methyl-3,4-dihydro-2H-quinoline-1-carbothioate;1,1,1-trifluoropropan-2-one (PubChem CID 24878499) has the molecular formula C21H22F3N3O3S and a molecular weight of 453.49 g/mol. Its IUPAC name is S-[2-oxo-2-(pyridin-4-ylamino)ethyl] 6-methyl-3,4-dihydro-2H-quinoline-1-carbothioate;1,1,1-trifluoropropan-2-one.

Molecular Properties

Compound NameS-[2-oxo-2-(pyridin-4-ylamino)ethyl] 6-methyl-3,4-dihydro-2H-quinoline-1-carbothioate;1,1,1-trifluoropropan-2-one
PubChem CID24878499
Molecular FormulaC21H22F3N3O3S
Molecular Weight453.49 g/mol
Exact Mass453.13
IUPAC NameS-[2-oxo-2-(pyridin-4-ylamino)ethyl] 6-methyl-3,4-dihydro-2H-quinoline-1-carbothioate;1,1,1-trifluoropropan-2-one
SMILESCC(=O)C(F)(F)F.Cc1ccc2c(c1)CCCN2C(=O)SCC(=O)Nc1ccncc1
InChIInChI=1S/C18H19N3O2S.C3H3F3O/c1-13-4-5-16-14(11-13)3-2-10-21(16)18(23)24-12-17(22)20-15-6-8-19-9-7-15;1-2(7)3(4,5)6/h4-9,11H,2-3,10,12H2,1H3,(H,19,20,22);1H3
InChIKeyPPJVVLHSBSJMLG-UHFFFAOYSA-N
XLogP4.77
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.49
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

S-[2-(4-acetamidoanilino)-2-oxoethyl] 6-methyl-3,4-dihydro-2H-quinoline-1-carbothioate
CID 24877246
S-[2-oxo-2-(pyridin-3-ylamino)ethyl] 6-methyl-3,4-dihydro-2H-quinoline-1-carbothioate;2,2,2-trifluoroacetic acid
CID 24878389
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-(4-pyrazol-1-ylanilino)ethyl] 6-methyl-3,4-dihydro-2H-quinoline-1-carbothioate
CID 24878278
S-[2-(4-morpholin-4-ylanilino)-2-oxoethyl] 6-methyl-3,4-dihydro-2H-quinoline-1-carbothioate
CID 24877472
2-[2-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-N-(4-methylphenyl)acetamide
CID 34225384
S-[2-oxo-2-(2-phenylanilino)ethyl] 6-methyl-3,4-dihydro-2H-quinoline-1-carbothioate
CID 24878608
N-(4-methylphenyl)-2-[2-oxo-2-[6-(trifluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]ethyl]sulfanylacetamide
CID 55671719
6-methyl-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-quinoline-1-carboxamide
CID 170101789
2-tert-butylsulfanyl-1-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 112762105
N-(1-acetyl-3,4-dihydro-2H-quinolin-6-yl)-2-(4-methylphenoxy)acetamide
CID 7656394
2-amino-2-methyl-1-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)propan-1-one
CID 61264398

Frequently Asked Questions

What is the IUPAC name of S-[2-oxo-2-(pyridin-4-ylamino)ethyl] 6-methyl-3,4-dihydro-2H-quinoline-1-carbothioate;1,1,1-trifluoropropan-2-one?
The IUPAC name of 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) is S-[2-oxo-2-(pyridin-4-ylamino)ethyl] 6-methyl-3,4-dihydro-2H-quinoline-1-carbothioate;1,1,1-trifluoropropan-2-one.
What is the SMILES notation for S-[2-oxo-2-(pyridin-4-ylamino)ethyl] 6-methyl-3,4-dihydro-2H-quinoline-1-carbothioate;1,1,1-trifluoropropan-2-one?
The canonical SMILES for S-[2-oxo-2-(pyridin-4-ylamino)ethyl] 6-methyl-3,4-dihydro-2H-quinoline-1-carbothioate;1,1,1-trifluoropropan-2-one is CC(=O)C(F)(F)F.Cc1ccc2c(c1)CCCN2C(=O)SCC(=O)Nc1ccncc1.
What is the InChIKey of S-[2-oxo-2-(pyridin-4-ylamino)ethyl] 6-methyl-3,4-dihydro-2H-quinoline-1-carbothioate;1,1,1-trifluoropropan-2-one?
The InChIKey is PPJVVLHSBSJMLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O2S.C3H3F3O/c1-13-4-5-16-14(11-13)3-2-10-21(16)18(23)24-12-17(22)20-15-6-8-19-9-7-15;1-2(7)3(4,5)6/h4-9,11H,2-3,10,12H2,1H3,(H,19,20,22);1H3.
What are the key properties of S-[2-oxo-2-(pyridin-4-ylamino)ethyl] 6-methyl-3,4-dihydro-2H-quinoline-1-carbothioate;1,1,1-trifluoropropan-2-one?
S-[2-oxo-2-(pyridin-4-ylamino)ethyl] 6-methyl-3,4-dihydro-2H-quinoline-1-carbothioate;1,1,1-trifluoropropan-2-one has a molecular weight of 453.49 g/mol, XLogP of 4.77, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-oxo-2-(pyridin-4-ylamino)ethyl] 6-methyl-3,4-dihydro-2H-quinoline-1-carbothioate;1,1,1-trifluoropropan-2-one is sourced from PubChem (CID 24878499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).