S-[2-oxo-2-(quinolin-8-ylamino)ethyl] 6-methyl-3,4-dihydro-2H-quinoline-1-carbothioate;1,1,1-trifluoropropan-2-one

C25H24F3N3O3S — CID 24876884

IUPACS-[2-oxo-2-(quinolin-8-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)Nc1cccc2cccnc12
InChIInChI=1S/C22H21N3O2S.C3H3F3O/c1-15-9-10-19-17(13-15)7-4-12-25(19)22(27)28-14-20(26)24-18-8-2-5-16-6-3-11-23-21(16)18;1-2(7)3(4,5)6/h2-3,5-6,8-11,13H,4,7,12,14H2,1H3,(H,24,26);1H3
InChIKeyAUZRLQFWIHNISK-UHFFFAOYSA-N
MW503.55 g/mol
LogP5.93
Rot. Bonds3

About S-[2-oxo-2-(quinolin-8-ylamino)ethyl] 6-methyl-3,4-dihydro-2H-quinoline-1-carbothioate;1,1,1-trifluoropropan-2-one

S-[2-oxo-2-(quinolin-8-ylamino)ethyl] 6-methyl-3,4-dihydro-2H-quinoline-1-carbothioate;1,1,1-trifluoropropan-2-one (PubChem CID 24876884) has the molecular formula C25H24F3N3O3S and a molecular weight of 503.55 g/mol. Its IUPAC name is S-[2-oxo-2-(quinolin-8-ylamino)ethyl] 6-methyl-3,4-dihydro-2H-quinoline-1-carbothioate;1,1,1-trifluoropropan-2-one.

Molecular Properties

Compound NameS-[2-oxo-2-(quinolin-8-ylamino)ethyl] 6-methyl-3,4-dihydro-2H-quinoline-1-carbothioate;1,1,1-trifluoropropan-2-one
PubChem CID24876884
Molecular FormulaC25H24F3N3O3S
Molecular Weight503.55 g/mol
Exact Mass503.15
IUPAC NameS-[2-oxo-2-(quinolin-8-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)Nc1cccc2cccnc12
InChIInChI=1S/C22H21N3O2S.C3H3F3O/c1-15-9-10-19-17(13-15)7-4-12-25(19)22(27)28-14-20(26)24-18-8-2-5-16-6-3-11-23-21(16)18;1-2(7)3(4,5)6/h2-3,5-6,8-11,13H,4,7,12,14H2,1H3,(H,24,26);1H3
InChIKeyAUZRLQFWIHNISK-UHFFFAOYSA-N
XLogP5.93
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.55
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze S-[2-oxo-2-(quinolin-8-ylamino)ethyl] 6-methyl-3,4-dihydro-2H-quinoline-1-carbothioate;1,1,1-trifluoropropan-2-one with MolForge

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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
3-(3,4-dihydro-2H-quinolin-1-yl)-3-oxo-N-quinolin-8-ylpropanamide
CID 108953424
2-[2-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-N-(4-methylphenyl)acetamide
CID 34225384
2-[2-oxo-2-(quinolin-8-ylamino)ethyl]sulfanylacetic acid
CID 104569029
2-(3-methylphenyl)-N-quinolin-8-ylacetamide
CID 113098821
N-(2-chloro-4-methylphenyl)-2-quinolin-8-ylsulfanylacetamide
CID 4297004
2-(2,5-dimethylanilino)-N-quinolin-8-ylacetamide
CID 109007395
N-(2,5-dimethylphenyl)-2-quinolin-8-ylsulfanylacetamide
CID 1121409
2-fluoro-N-quinolin-8-ylacetamide
CID 175257606
N'-quinolin-8-yl-N-[3-(trifluoromethyl)phenyl]propanediamide
CID 108956077
1-(2,5-dimethylphenyl)-3-quinolin-8-ylurea
CID 48742637

Frequently Asked Questions

What is the IUPAC name of S-[2-oxo-2-(quinolin-8-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-(quinolin-8-ylamino)ethyl] 6-methyl-3,4-dihydro-2H-quinoline-1-carbothioate;1,1,1-trifluoropropan-2-one (CID 24876884) is S-[2-oxo-2-(quinolin-8-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-(quinolin-8-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-(quinolin-8-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)Nc1cccc2cccnc12.
What is the InChIKey of S-[2-oxo-2-(quinolin-8-ylamino)ethyl] 6-methyl-3,4-dihydro-2H-quinoline-1-carbothioate;1,1,1-trifluoropropan-2-one?
The InChIKey is AUZRLQFWIHNISK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O2S.C3H3F3O/c1-15-9-10-19-17(13-15)7-4-12-25(19)22(27)28-14-20(26)24-18-8-2-5-16-6-3-11-23-21(16)18;1-2(7)3(4,5)6/h2-3,5-6,8-11,13H,4,7,12,14H2,1H3,(H,24,26);1H3.
What are the key properties of S-[2-oxo-2-(quinolin-8-ylamino)ethyl] 6-methyl-3,4-dihydro-2H-quinoline-1-carbothioate;1,1,1-trifluoropropan-2-one?
S-[2-oxo-2-(quinolin-8-ylamino)ethyl] 6-methyl-3,4-dihydro-2H-quinoline-1-carbothioate;1,1,1-trifluoropropan-2-one has a molecular weight of 503.55 g/mol, XLogP of 5.93, 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-(quinolin-8-ylamino)ethyl] 6-methyl-3,4-dihydro-2H-quinoline-1-carbothioate;1,1,1-trifluoropropan-2-one is sourced from PubChem (CID 24876884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).