ethyl 4,6-dichloro-2-methylsulfanylquinoline-3-carboxylate

C13H11Cl2NO2S — CID 2736409

IUPACethyl 4,6-dichloro-2-methylsulfanylquinoline-3-carboxylate
SMILESCCOC(=O)c1c(SC)nc2ccc(Cl)cc2c1Cl
InChIInChI=1S/C13H11Cl2NO2S/c1-3-18-13(17)10-11(15)8-6-7(14)4-5-9(8)16-12(10)19-2/h4-6H,3H2,1-2H3
InChIKeyNRGNGBKXHHRCBD-UHFFFAOYSA-N
MW316.21 g/mol
LogP4.44
Rot. Bonds3

About ethyl 4,6-dichloro-2-methylsulfanylquinoline-3-carboxylate

ethyl 4,6-dichloro-2-methylsulfanylquinoline-3-carboxylate (PubChem CID 2736409) has the molecular formula C13H11Cl2NO2S and a molecular weight of 316.21 g/mol. Its IUPAC name is ethyl 4,6-dichloro-2-methylsulfanylquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 4,6-dichloro-2-methylsulfanylquinoline-3-carboxylate
PubChem CID2736409
Molecular FormulaC13H11Cl2NO2S
Molecular Weight316.21 g/mol
Exact Mass314.99
IUPAC Nameethyl 4,6-dichloro-2-methylsulfanylquinoline-3-carboxylate
SMILESCCOC(=O)c1c(SC)nc2ccc(Cl)cc2c1Cl
InChIInChI=1S/C13H11Cl2NO2S/c1-3-18-13(17)10-11(15)8-6-7(14)4-5-9(8)16-12(10)19-2/h4-6H,3H2,1-2H3
InChIKeyNRGNGBKXHHRCBD-UHFFFAOYSA-N
XLogP4.44
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.21
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl 4,6-dichloro-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 4,6-dichloro-2-methylsulfanylquinoline-3-carboxylate?
The IUPAC name of ethyl 4,6-dichloro-2-methylsulfanylquinoline-3-carboxylate (CID 2736409) is ethyl 4,6-dichloro-2-methylsulfanylquinoline-3-carboxylate.
What is the SMILES notation for ethyl 4,6-dichloro-2-methylsulfanylquinoline-3-carboxylate?
The canonical SMILES for ethyl 4,6-dichloro-2-methylsulfanylquinoline-3-carboxylate is CCOC(=O)c1c(SC)nc2ccc(Cl)cc2c1Cl.
What is the InChIKey of ethyl 4,6-dichloro-2-methylsulfanylquinoline-3-carboxylate?
The InChIKey is NRGNGBKXHHRCBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11Cl2NO2S/c1-3-18-13(17)10-11(15)8-6-7(14)4-5-9(8)16-12(10)19-2/h4-6H,3H2,1-2H3.
What are the key properties of ethyl 4,6-dichloro-2-methylsulfanylquinoline-3-carboxylate?
ethyl 4,6-dichloro-2-methylsulfanylquinoline-3-carboxylate has a molecular weight of 316.21 g/mol, XLogP of 4.44, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,6-dichloro-2-methylsulfanylquinoline-3-carboxylate is sourced from PubChem (CID 2736409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).