[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate

C22H18F2N2O3S — CID 2391516

IUPAC[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate
SMILESO=C(COC(=O)c1c2c(nc3ccccc13)CCC2)Nc1ccc(SC(F)F)cc1
InChIInChI=1S/C22H18F2N2O3S/c23-22(24)30-14-10-8-13(9-11-14)25-19(27)12-29-21(28)20-15-4-1-2-6-17(15)26-18-7-3-5-16(18)20/h1-2,4,6,8-11,22H,3,5,7,12H2,(H,25,27)
InChIKeyDDPLFZOGEMMPCD-UHFFFAOYSA-N
MW428.46 g/mol
LogP4.83
Rot. Bonds6

About [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate

[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate (PubChem CID 2391516) has the molecular formula C22H18F2N2O3S and a molecular weight of 428.46 g/mol. Its IUPAC name is [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate.

Molecular Properties

Compound Name[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate
PubChem CID2391516
Molecular FormulaC22H18F2N2O3S
Molecular Weight428.46 g/mol
Exact Mass428.10
IUPAC Name[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate
SMILESO=C(COC(=O)c1c2c(nc3ccccc13)CCC2)Nc1ccc(SC(F)F)cc1
InChIInChI=1S/C22H18F2N2O3S/c23-22(24)30-14-10-8-13(9-11-14)25-19(27)12-29-21(28)20-15-4-1-2-6-17(15)26-18-7-3-5-16(18)20/h1-2,4,6,8-11,22H,3,5,7,12H2,(H,25,27)
InChIKeyDDPLFZOGEMMPCD-UHFFFAOYSA-N
XLogP4.83
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.46
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate with MolForge

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Related Compounds

[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate
CID 2428416
[2-(4-chloroanilino)-2-oxoethyl] 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate
CID 2463707
[2-(4-fluoroanilino)-2-oxoethyl] 1,2,3,4-tetrahydroacridine-9-carboxylate
CID 2335607
[2-oxo-2-(4-phenoxyanilino)ethyl] 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate
CID 23738398
[2-(4-chloroanilino)-2-oxoethyl] 1,2,3,4-tetrahydroacridine-9-carboxylate
CID 2335128
[2-(3,4-difluoroanilino)-2-oxoethyl] 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate
CID 2599852
[2-(naphthalen-2-ylamino)-2-oxoethyl] 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate
CID 2642434
[2-(3-fluoroanilino)-2-oxoethyl] 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate
CID 2599687
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate
CID 2599698
[2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate
CID 23792843
[2-(2-methylsulfanylanilino)-2-oxoethyl] 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate
CID 7839935
[2-(4-nitroanilino)-2-oxoethyl] 1,2,3,4-tetrahydroacridine-9-carboxylate
CID 7478232

Frequently Asked Questions

What is the IUPAC name of [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate?
The IUPAC name of [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate (CID 2391516) is [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate.
What is the SMILES notation for [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate?
The canonical SMILES for [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate is O=C(COC(=O)c1c2c(nc3ccccc13)CCC2)Nc1ccc(SC(F)F)cc1.
What is the InChIKey of [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate?
The InChIKey is DDPLFZOGEMMPCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F2N2O3S/c23-22(24)30-14-10-8-13(9-11-14)25-19(27)12-29-21(28)20-15-4-1-2-6-17(15)26-18-7-3-5-16(18)20/h1-2,4,6,8-11,22H,3,5,7,12H2,(H,25,27).
What are the key properties of [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate?
[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate has a molecular weight of 428.46 g/mol, XLogP of 4.83, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate is sourced from PubChem (CID 2391516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).