ethyl 6-(2-aminoethylsulfanyl)-7-ethyl-4-oxo-1H-quinoline-3-carboxylate;2,2,2-trifluoroacetic acid

C18H21F3N2O5S — CID 69349600

IUPACethyl 6-(2-aminoethylsulfanyl)-7-ethyl-4-oxo-1H-quinoline-3-carboxylate;2,2,2-trifluoroacetic acid
SMILESCCOC(=O)c1c[nH]c2cc(CC)c(SCCN)cc2c1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C16H20N2O3S.C2HF3O2/c1-3-10-7-13-11(8-14(10)22-6-5-17)15(19)12(9-18-13)16(20)21-4-2;3-2(4,5)1(6)7/h7-9H,3-6,17H2,1-2H3,(H,18,19);(H,6,7)
InChIKeyWDGAGXJVWMBMIG-UHFFFAOYSA-N
MW434.44 g/mol
LogP2.95
Rot. Bonds6

About ethyl 6-(2-aminoethylsulfanyl)-7-ethyl-4-oxo-1H-quinoline-3-carboxylate;2,2,2-trifluoroacetic acid

ethyl 6-(2-aminoethylsulfanyl)-7-ethyl-4-oxo-1H-quinoline-3-carboxylate;2,2,2-trifluoroacetic acid (PubChem CID 69349600) has the molecular formula C18H21F3N2O5S and a molecular weight of 434.44 g/mol. Its IUPAC name is ethyl 6-(2-aminoethylsulfanyl)-7-ethyl-4-oxo-1H-quinoline-3-carboxylate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Nameethyl 6-(2-aminoethylsulfanyl)-7-ethyl-4-oxo-1H-quinoline-3-carboxylate;2,2,2-trifluoroacetic acid
PubChem CID69349600
Molecular FormulaC18H21F3N2O5S
Molecular Weight434.44 g/mol
Exact Mass434.11
IUPAC Nameethyl 6-(2-aminoethylsulfanyl)-7-ethyl-4-oxo-1H-quinoline-3-carboxylate;2,2,2-trifluoroacetic acid
SMILESCCOC(=O)c1c[nH]c2cc(CC)c(SCCN)cc2c1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C16H20N2O3S.C2HF3O2/c1-3-10-7-13-11(8-14(10)22-6-5-17)15(19)12(9-18-13)16(20)21-4-2;3-2(4,5)1(6)7/h7-9H,3-6,17H2,1-2H3,(H,18,19);(H,6,7)
InChIKeyWDGAGXJVWMBMIG-UHFFFAOYSA-N
XLogP2.95
TPSA122.48 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.44
LogP ≤ 52.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze ethyl 6-(2-aminoethylsulfanyl)-7-ethyl-4-oxo-1H-quinoline-3-carboxylate;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 6-(2-aminoethylsulfanyl)-7-ethyl-4-oxo-1H-quinoline-3-carboxylate
CID 69349601
ethyl 6-fluoro-7-methyl-4-oxo-1H-quinoline-3-carboxylate
CID 12733854
ethyl 7-chloro-6-methylsulfanyl-4-oxo-1H-quinoline-3-carboxylate
CID 12733849
ethyl 7-ethyl-4-oxo-6-(2-phenoxyethoxy)-1H-quinoline-3-carboxylate
CID 46192775
ethyl 4-oxo-6-(trifluoromethylamino)-1H-quinoline-3-carboxylate
CID 162518104
ethyl 7-iodo-6-methoxy-4-oxo-1H-quinoline-3-carboxylate
CID 78358217
ethyl 6-[(2-fluorophenyl)methyl]-4-oxo-1H-quinoline-3-carboxylate
CID 118578466
ethyl 4-methyl-2,6-dioxo-9H-pyrano[3,2-g]quinoline-7-carboxylate
CID 10851683
ethyl 8-fluoro-6-(2-hydroxyethylsulfanyl)-4-oxo-1H-quinoline-3-carboxylate
CID 18698543
ethyl 6-methylsulfonyl-4-oxo-1H-quinoline-3-carboxylate
CID 142164950
ethyl 6-dodecoxy-7-methyl-4-oxo-1H-quinoline-3-carboxylate
CID 141170084
ethyl 7-chloro-6-(4-chlorophenoxy)-4-oxo-1H-quinoline-3-carboxylate
CID 1069432

Frequently Asked Questions

What is the IUPAC name of ethyl 6-(2-aminoethylsulfanyl)-7-ethyl-4-oxo-1H-quinoline-3-carboxylate;2,2,2-trifluoroacetic acid?
The IUPAC name of ethyl 6-(2-aminoethylsulfanyl)-7-ethyl-4-oxo-1H-quinoline-3-carboxylate;2,2,2-trifluoroacetic acid (CID 69349600) is ethyl 6-(2-aminoethylsulfanyl)-7-ethyl-4-oxo-1H-quinoline-3-carboxylate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for ethyl 6-(2-aminoethylsulfanyl)-7-ethyl-4-oxo-1H-quinoline-3-carboxylate;2,2,2-trifluoroacetic acid?
The canonical SMILES for ethyl 6-(2-aminoethylsulfanyl)-7-ethyl-4-oxo-1H-quinoline-3-carboxylate;2,2,2-trifluoroacetic acid is CCOC(=O)c1c[nH]c2cc(CC)c(SCCN)cc2c1=O.O=C(O)C(F)(F)F.
What is the InChIKey of ethyl 6-(2-aminoethylsulfanyl)-7-ethyl-4-oxo-1H-quinoline-3-carboxylate;2,2,2-trifluoroacetic acid?
The InChIKey is WDGAGXJVWMBMIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O3S.C2HF3O2/c1-3-10-7-13-11(8-14(10)22-6-5-17)15(19)12(9-18-13)16(20)21-4-2;3-2(4,5)1(6)7/h7-9H,3-6,17H2,1-2H3,(H,18,19);(H,6,7).
What are the key properties of ethyl 6-(2-aminoethylsulfanyl)-7-ethyl-4-oxo-1H-quinoline-3-carboxylate;2,2,2-trifluoroacetic acid?
ethyl 6-(2-aminoethylsulfanyl)-7-ethyl-4-oxo-1H-quinoline-3-carboxylate;2,2,2-trifluoroacetic acid has a molecular weight of 434.44 g/mol, XLogP of 2.95, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(2-aminoethylsulfanyl)-7-ethyl-4-oxo-1H-quinoline-3-carboxylate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 69349600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).