S-[2-oxo-2-(4-pyrazol-1-ylanilino)ethyl] 6-methyl-3,4-dihydro-2H-quinoline-1-carbothioate

C22H22N4O2S — CID 24878278

IUPACS-[2-oxo-2-(4-pyrazol-1-ylanilino)ethyl] 6-methyl-3,4-dihydro-2H-quinoline-1-carbothioate
SMILESCc1ccc2c(c1)CCCN2C(=O)SCC(=O)Nc1ccc(-n2cccn2)cc1
InChIInChI=1S/C22H22N4O2S/c1-16-5-10-20-17(14-16)4-2-12-25(20)22(28)29-15-21(27)24-18-6-8-19(9-7-18)26-13-3-11-23-26/h3,5-11,13-14H,2,4,12,15H2,1H3,(H,24,27)
InChIKeyOSYDLJWKOZGOFV-UHFFFAOYSA-N
MW406.51 g/mol
LogP4.43
Rot. Bonds4

About S-[2-oxo-2-(4-pyrazol-1-ylanilino)ethyl] 6-methyl-3,4-dihydro-2H-quinoline-1-carbothioate

S-[2-oxo-2-(4-pyrazol-1-ylanilino)ethyl] 6-methyl-3,4-dihydro-2H-quinoline-1-carbothioate (PubChem CID 24878278) has the molecular formula C22H22N4O2S and a molecular weight of 406.51 g/mol. Its IUPAC name is S-[2-oxo-2-(4-pyrazol-1-ylanilino)ethyl] 6-methyl-3,4-dihydro-2H-quinoline-1-carbothioate.

Molecular Properties

Compound NameS-[2-oxo-2-(4-pyrazol-1-ylanilino)ethyl] 6-methyl-3,4-dihydro-2H-quinoline-1-carbothioate
PubChem CID24878278
Molecular FormulaC22H22N4O2S
Molecular Weight406.51 g/mol
Exact Mass406.15
IUPAC NameS-[2-oxo-2-(4-pyrazol-1-ylanilino)ethyl] 6-methyl-3,4-dihydro-2H-quinoline-1-carbothioate
SMILESCc1ccc2c(c1)CCCN2C(=O)SCC(=O)Nc1ccc(-n2cccn2)cc1
InChIInChI=1S/C22H22N4O2S/c1-16-5-10-20-17(14-16)4-2-12-25(20)22(28)29-15-21(27)24-18-6-8-19(9-7-18)26-13-3-11-23-26/h3,5-11,13-14H,2,4,12,15H2,1H3,(H,24,27)
InChIKeyOSYDLJWKOZGOFV-UHFFFAOYSA-N
XLogP4.43
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.51
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze S-[2-oxo-2-(4-pyrazol-1-ylanilino)ethyl] 6-methyl-3,4-dihydro-2H-quinoline-1-carbothioate with MolForge

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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-(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-(pyridin-3-ylamino)ethyl] 6-methyl-3,4-dihydro-2H-quinoline-1-carbothioate;2,2,2-trifluoroacetic acid
CID 24878389
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-oxo-2-(quinolin-8-ylamino)ethyl] 6-methyl-3,4-dihydro-2H-quinoline-1-carbothioate;1,1,1-trifluoropropan-2-one
CID 24876884
[2-(3-methyl-4-pyrrolidin-1-ylanilino)-2-oxoethyl] 4-pyrazol-1-ylbenzoate
CID 9474013
N-(4-methylphenyl)-2-[2-oxo-2-[6-(trifluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]ethyl]sulfanylacetamide
CID 55671719
1-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)pentan-1-one
CID 78776221
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

Frequently Asked Questions

What is the IUPAC name of S-[2-oxo-2-(4-pyrazol-1-ylanilino)ethyl] 6-methyl-3,4-dihydro-2H-quinoline-1-carbothioate?
The IUPAC name of S-[2-oxo-2-(4-pyrazol-1-ylanilino)ethyl] 6-methyl-3,4-dihydro-2H-quinoline-1-carbothioate (CID 24878278) is S-[2-oxo-2-(4-pyrazol-1-ylanilino)ethyl] 6-methyl-3,4-dihydro-2H-quinoline-1-carbothioate.
What is the SMILES notation for S-[2-oxo-2-(4-pyrazol-1-ylanilino)ethyl] 6-methyl-3,4-dihydro-2H-quinoline-1-carbothioate?
The canonical SMILES for S-[2-oxo-2-(4-pyrazol-1-ylanilino)ethyl] 6-methyl-3,4-dihydro-2H-quinoline-1-carbothioate is Cc1ccc2c(c1)CCCN2C(=O)SCC(=O)Nc1ccc(-n2cccn2)cc1.
What is the InChIKey of S-[2-oxo-2-(4-pyrazol-1-ylanilino)ethyl] 6-methyl-3,4-dihydro-2H-quinoline-1-carbothioate?
The InChIKey is OSYDLJWKOZGOFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O2S/c1-16-5-10-20-17(14-16)4-2-12-25(20)22(28)29-15-21(27)24-18-6-8-19(9-7-18)26-13-3-11-23-26/h3,5-11,13-14H,2,4,12,15H2,1H3,(H,24,27).
What are the key properties of S-[2-oxo-2-(4-pyrazol-1-ylanilino)ethyl] 6-methyl-3,4-dihydro-2H-quinoline-1-carbothioate?
S-[2-oxo-2-(4-pyrazol-1-ylanilino)ethyl] 6-methyl-3,4-dihydro-2H-quinoline-1-carbothioate has a molecular weight of 406.51 g/mol, XLogP of 4.43, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-oxo-2-(4-pyrazol-1-ylanilino)ethyl] 6-methyl-3,4-dihydro-2H-quinoline-1-carbothioate is sourced from PubChem (CID 24878278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).