ethyl 8-chloro-4-[2-hydroxyethyl(methyl)amino]-2-methylsulfanylquinoline-3-carboxylate

C16H19ClN2O3S — CID 2822614

IUPACethyl 8-chloro-4-[2-hydroxyethyl(methyl)amino]-2-methylsulfanylquinoline-3-carboxylate
SMILESCCOC(=O)c1c(SC)nc2c(Cl)cccc2c1N(C)CCO
InChIInChI=1S/C16H19ClN2O3S/c1-4-22-16(21)12-14(19(2)8-9-20)10-6-5-7-11(17)13(10)18-15(12)23-3/h5-7,20H,4,8-9H2,1-3H3
InChIKeyHGBFNPHWCGXFCO-UHFFFAOYSA-N
MW354.86 g/mol
LogP3.22
Rot. Bonds6

About ethyl 8-chloro-4-[2-hydroxyethyl(methyl)amino]-2-methylsulfanylquinoline-3-carboxylate

ethyl 8-chloro-4-[2-hydroxyethyl(methyl)amino]-2-methylsulfanylquinoline-3-carboxylate (PubChem CID 2822614) has the molecular formula C16H19ClN2O3S and a molecular weight of 354.86 g/mol. Its IUPAC name is ethyl 8-chloro-4-[2-hydroxyethyl(methyl)amino]-2-methylsulfanylquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 8-chloro-4-[2-hydroxyethyl(methyl)amino]-2-methylsulfanylquinoline-3-carboxylate
PubChem CID2822614
Molecular FormulaC16H19ClN2O3S
Molecular Weight354.86 g/mol
Exact Mass354.08
IUPAC Nameethyl 8-chloro-4-[2-hydroxyethyl(methyl)amino]-2-methylsulfanylquinoline-3-carboxylate
SMILESCCOC(=O)c1c(SC)nc2c(Cl)cccc2c1N(C)CCO
InChIInChI=1S/C16H19ClN2O3S/c1-4-22-16(21)12-14(19(2)8-9-20)10-6-5-7-11(17)13(10)18-15(12)23-3/h5-7,20H,4,8-9H2,1-3H3
InChIKeyHGBFNPHWCGXFCO-UHFFFAOYSA-N
XLogP3.22
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.86
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 8-chloro-4-[2-hydroxyethyl(methyl)amino]-2-methylsulfanylquinoline-3-carboxylate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 8-chloro-4-[2-hydroxyethyl(methyl)amino]-2-methylsulfanylquinoline-3-carboxylate?
The IUPAC name of ethyl 8-chloro-4-[2-hydroxyethyl(methyl)amino]-2-methylsulfanylquinoline-3-carboxylate (CID 2822614) is ethyl 8-chloro-4-[2-hydroxyethyl(methyl)amino]-2-methylsulfanylquinoline-3-carboxylate.
What is the SMILES notation for ethyl 8-chloro-4-[2-hydroxyethyl(methyl)amino]-2-methylsulfanylquinoline-3-carboxylate?
The canonical SMILES for ethyl 8-chloro-4-[2-hydroxyethyl(methyl)amino]-2-methylsulfanylquinoline-3-carboxylate is CCOC(=O)c1c(SC)nc2c(Cl)cccc2c1N(C)CCO.
What is the InChIKey of ethyl 8-chloro-4-[2-hydroxyethyl(methyl)amino]-2-methylsulfanylquinoline-3-carboxylate?
The InChIKey is HGBFNPHWCGXFCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN2O3S/c1-4-22-16(21)12-14(19(2)8-9-20)10-6-5-7-11(17)13(10)18-15(12)23-3/h5-7,20H,4,8-9H2,1-3H3.
What are the key properties of ethyl 8-chloro-4-[2-hydroxyethyl(methyl)amino]-2-methylsulfanylquinoline-3-carboxylate?
ethyl 8-chloro-4-[2-hydroxyethyl(methyl)amino]-2-methylsulfanylquinoline-3-carboxylate has a molecular weight of 354.86 g/mol, XLogP of 3.22, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8-chloro-4-[2-hydroxyethyl(methyl)amino]-2-methylsulfanylquinoline-3-carboxylate is sourced from PubChem (CID 2822614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).