ethyl 6-(2-aminoethylsulfanyl)-7-ethyl-4-oxo-1H-quinoline-3-carboxylate

C16H20N2O3S — CID 69349601

IUPACethyl 6-(2-aminoethylsulfanyl)-7-ethyl-4-oxo-1H-quinoline-3-carboxylate
SMILESCCOC(=O)c1c[nH]c2cc(CC)c(SCCN)cc2c1=O
InChIInChI=1S/C16H20N2O3S/c1-3-10-7-13-11(8-14(10)22-6-5-17)15(19)12(9-18-13)16(20)21-4-2/h7-9H,3-6,17H2,1-2H3,(H,18,19)
InChIKeyLSJVJTYCVXGJKV-UHFFFAOYSA-N
MW320.41 g/mol
LogP2.32
Rot. Bonds6

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

ethyl 6-(2-aminoethylsulfanyl)-7-ethyl-4-oxo-1H-quinoline-3-carboxylate (PubChem CID 69349601) has the molecular formula C16H20N2O3S and a molecular weight of 320.41 g/mol. Its IUPAC name is ethyl 6-(2-aminoethylsulfanyl)-7-ethyl-4-oxo-1H-quinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-(2-aminoethylsulfanyl)-7-ethyl-4-oxo-1H-quinoline-3-carboxylate
PubChem CID69349601
Molecular FormulaC16H20N2O3S
Molecular Weight320.41 g/mol
Exact Mass320.12
IUPAC Nameethyl 6-(2-aminoethylsulfanyl)-7-ethyl-4-oxo-1H-quinoline-3-carboxylate
SMILESCCOC(=O)c1c[nH]c2cc(CC)c(SCCN)cc2c1=O
InChIInChI=1S/C16H20N2O3S/c1-3-10-7-13-11(8-14(10)22-6-5-17)15(19)12(9-18-13)16(20)21-4-2/h7-9H,3-6,17H2,1-2H3,(H,18,19)
InChIKeyLSJVJTYCVXGJKV-UHFFFAOYSA-N
XLogP2.32
TPSA85.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.41
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Launch Full Analysis

Related Compounds

ethyl 6-(2-aminoethylsulfanyl)-7-ethyl-4-oxo-1H-quinoline-3-carboxylate;2,2,2-trifluoroacetic acid
CID 69349600
ethyl 7-chloro-6-methylsulfanyl-4-oxo-1H-quinoline-3-carboxylate
CID 12733849
ethyl 6-fluoro-7-methyl-4-oxo-1H-quinoline-3-carboxylate
CID 12733854
ethyl 7-ethyl-4-oxo-6-(2-phenoxyethoxy)-1H-quinoline-3-carboxylate
CID 46192775
ethyl 7-iodo-6-methoxy-4-oxo-1H-quinoline-3-carboxylate
CID 78358217
ethyl 4-methyl-2,6-dioxo-9H-pyrano[3,2-g]quinoline-7-carboxylate
CID 10851683
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
ethyl 6-[(2-fluorophenyl)methyl]-4-oxo-1H-quinoline-3-carboxylate
CID 118578466
ethyl 7-bromo-6-(4-chlorophenoxy)-4-oxo-1H-quinoline-3-carboxylate
CID 102284659
ethyl 8-fluoro-6-(2-hydroxyethylsulfanyl)-4-oxo-1H-quinoline-3-carboxylate
CID 18698543

Frequently Asked Questions

What is the IUPAC name of ethyl 6-(2-aminoethylsulfanyl)-7-ethyl-4-oxo-1H-quinoline-3-carboxylate?
The IUPAC name of ethyl 6-(2-aminoethylsulfanyl)-7-ethyl-4-oxo-1H-quinoline-3-carboxylate (CID 69349601) is ethyl 6-(2-aminoethylsulfanyl)-7-ethyl-4-oxo-1H-quinoline-3-carboxylate.
What is the SMILES notation for ethyl 6-(2-aminoethylsulfanyl)-7-ethyl-4-oxo-1H-quinoline-3-carboxylate?
The canonical SMILES for ethyl 6-(2-aminoethylsulfanyl)-7-ethyl-4-oxo-1H-quinoline-3-carboxylate is CCOC(=O)c1c[nH]c2cc(CC)c(SCCN)cc2c1=O.
What is the InChIKey of ethyl 6-(2-aminoethylsulfanyl)-7-ethyl-4-oxo-1H-quinoline-3-carboxylate?
The InChIKey is LSJVJTYCVXGJKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O3S/c1-3-10-7-13-11(8-14(10)22-6-5-17)15(19)12(9-18-13)16(20)21-4-2/h7-9H,3-6,17H2,1-2H3,(H,18,19).
What are the key properties of ethyl 6-(2-aminoethylsulfanyl)-7-ethyl-4-oxo-1H-quinoline-3-carboxylate?
ethyl 6-(2-aminoethylsulfanyl)-7-ethyl-4-oxo-1H-quinoline-3-carboxylate has a molecular weight of 320.41 g/mol, XLogP of 2.32, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(2-aminoethylsulfanyl)-7-ethyl-4-oxo-1H-quinoline-3-carboxylate is sourced from PubChem (CID 69349601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).