S-[2-(4-acetamidoanilino)-2-oxoethyl] 6-methyl-3,4-dihydro-2H-quinoline-1-carbothioate

C21H23N3O3S — CID 24877246

IUPACS-[2-(4-acetamidoanilino)-2-oxoethyl] 6-methyl-3,4-dihydro-2H-quinoline-1-carbothioate
SMILESCC(=O)Nc1ccc(NC(=O)CSC(=O)N2CCCc3cc(C)ccc32)cc1
InChIInChI=1S/C21H23N3O3S/c1-14-5-10-19-16(12-14)4-3-11-24(19)21(27)28-13-20(26)23-18-8-6-17(7-9-18)22-15(2)25/h5-10,12H,3-4,11,13H2,1-2H3,(H,22,25)(H,23,26)
InChIKeyVAHHSXXHUUECLO-UHFFFAOYSA-N
MW397.50 g/mol
LogP4.20
Rot. Bonds4

About S-[2-(4-acetamidoanilino)-2-oxoethyl] 6-methyl-3,4-dihydro-2H-quinoline-1-carbothioate

S-[2-(4-acetamidoanilino)-2-oxoethyl] 6-methyl-3,4-dihydro-2H-quinoline-1-carbothioate (PubChem CID 24877246) has the molecular formula C21H23N3O3S and a molecular weight of 397.50 g/mol. Its IUPAC name is S-[2-(4-acetamidoanilino)-2-oxoethyl] 6-methyl-3,4-dihydro-2H-quinoline-1-carbothioate.

Molecular Properties

Compound NameS-[2-(4-acetamidoanilino)-2-oxoethyl] 6-methyl-3,4-dihydro-2H-quinoline-1-carbothioate
PubChem CID24877246
Molecular FormulaC21H23N3O3S
Molecular Weight397.50 g/mol
Exact Mass397.15
IUPAC NameS-[2-(4-acetamidoanilino)-2-oxoethyl] 6-methyl-3,4-dihydro-2H-quinoline-1-carbothioate
SMILESCC(=O)Nc1ccc(NC(=O)CSC(=O)N2CCCc3cc(C)ccc32)cc1
InChIInChI=1S/C21H23N3O3S/c1-14-5-10-19-16(12-14)4-3-11-24(19)21(27)28-13-20(26)23-18-8-6-17(7-9-18)22-15(2)25/h5-10,12H,3-4,11,13H2,1-2H3,(H,22,25)(H,23,26)
InChIKeyVAHHSXXHUUECLO-UHFFFAOYSA-N
XLogP4.20
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

S-[2-(4-morpholin-4-ylanilino)-2-oxoethyl] 6-methyl-3,4-dihydro-2H-quinoline-1-carbothioate
CID 24877472
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-oxo-2-(4-pyrazol-1-ylanilino)ethyl] 6-methyl-3,4-dihydro-2H-quinoline-1-carbothioate
CID 24878278
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
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
(2S)-N-(4-acetamidophenyl)-2-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)propanamide
CID 8593571
N-(4-methylphenyl)-2-[2-oxo-2-[6-(trifluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]ethyl]sulfanylacetamide
CID 55671719
2-tert-butylsulfanyl-1-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 112762105
6-methyl-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-quinoline-1-carboxamide
CID 170101789
N-(1-acetyl-3,4-dihydro-2H-quinolin-6-yl)-2-(4-methylphenoxy)acetamide
CID 7656394

Frequently Asked Questions

What is the IUPAC name of S-[2-(4-acetamidoanilino)-2-oxoethyl] 6-methyl-3,4-dihydro-2H-quinoline-1-carbothioate?
The IUPAC name of S-[2-(4-acetamidoanilino)-2-oxoethyl] 6-methyl-3,4-dihydro-2H-quinoline-1-carbothioate (CID 24877246) is S-[2-(4-acetamidoanilino)-2-oxoethyl] 6-methyl-3,4-dihydro-2H-quinoline-1-carbothioate.
What is the SMILES notation for S-[2-(4-acetamidoanilino)-2-oxoethyl] 6-methyl-3,4-dihydro-2H-quinoline-1-carbothioate?
The canonical SMILES for S-[2-(4-acetamidoanilino)-2-oxoethyl] 6-methyl-3,4-dihydro-2H-quinoline-1-carbothioate is CC(=O)Nc1ccc(NC(=O)CSC(=O)N2CCCc3cc(C)ccc32)cc1.
What is the InChIKey of S-[2-(4-acetamidoanilino)-2-oxoethyl] 6-methyl-3,4-dihydro-2H-quinoline-1-carbothioate?
The InChIKey is VAHHSXXHUUECLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O3S/c1-14-5-10-19-16(12-14)4-3-11-24(19)21(27)28-13-20(26)23-18-8-6-17(7-9-18)22-15(2)25/h5-10,12H,3-4,11,13H2,1-2H3,(H,22,25)(H,23,26).
What are the key properties of S-[2-(4-acetamidoanilino)-2-oxoethyl] 6-methyl-3,4-dihydro-2H-quinoline-1-carbothioate?
S-[2-(4-acetamidoanilino)-2-oxoethyl] 6-methyl-3,4-dihydro-2H-quinoline-1-carbothioate has a molecular weight of 397.50 g/mol, XLogP of 4.20, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-(4-acetamidoanilino)-2-oxoethyl] 6-methyl-3,4-dihydro-2H-quinoline-1-carbothioate is sourced from PubChem (CID 24877246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).