methyl 4-chloro-2-ethylsulfanyl-6-fluoroquinoline-3-carboxylate

C13H11ClFNO2S — CID 162691901

IUPACmethyl 4-chloro-2-ethylsulfanyl-6-fluoroquinoline-3-carboxylate
SMILESCCSc1nc2ccc(F)cc2c(Cl)c1C(=O)OC
InChIInChI=1S/C13H11ClFNO2S/c1-3-19-12-10(13(17)18-2)11(14)8-6-7(15)4-5-9(8)16-12/h4-6H,3H2,1-2H3
InChIKeyOJSVMUXXNJSDFO-UHFFFAOYSA-N
MW299.75 g/mol
LogP3.93
Rot. Bonds3

About methyl 4-chloro-2-ethylsulfanyl-6-fluoroquinoline-3-carboxylate

methyl 4-chloro-2-ethylsulfanyl-6-fluoroquinoline-3-carboxylate (PubChem CID 162691901) has the molecular formula C13H11ClFNO2S and a molecular weight of 299.75 g/mol. Its IUPAC name is methyl 4-chloro-2-ethylsulfanyl-6-fluoroquinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-chloro-2-ethylsulfanyl-6-fluoroquinoline-3-carboxylate
PubChem CID162691901
Molecular FormulaC13H11ClFNO2S
Molecular Weight299.75 g/mol
Exact Mass299.02
IUPAC Namemethyl 4-chloro-2-ethylsulfanyl-6-fluoroquinoline-3-carboxylate
SMILESCCSc1nc2ccc(F)cc2c(Cl)c1C(=O)OC
InChIInChI=1S/C13H11ClFNO2S/c1-3-19-12-10(13(17)18-2)11(14)8-6-7(15)4-5-9(8)16-12/h4-6H,3H2,1-2H3
InChIKeyOJSVMUXXNJSDFO-UHFFFAOYSA-N
XLogP3.93
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.75
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 4-chloro-2-ethylsulfanyl-6-fluoroquinoline-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 methyl 4-chloro-2-ethylsulfanyl-6-fluoroquinoline-3-carboxylate?
The IUPAC name of methyl 4-chloro-2-ethylsulfanyl-6-fluoroquinoline-3-carboxylate (CID 162691901) is methyl 4-chloro-2-ethylsulfanyl-6-fluoroquinoline-3-carboxylate.
What is the SMILES notation for methyl 4-chloro-2-ethylsulfanyl-6-fluoroquinoline-3-carboxylate?
The canonical SMILES for methyl 4-chloro-2-ethylsulfanyl-6-fluoroquinoline-3-carboxylate is CCSc1nc2ccc(F)cc2c(Cl)c1C(=O)OC.
What is the InChIKey of methyl 4-chloro-2-ethylsulfanyl-6-fluoroquinoline-3-carboxylate?
The InChIKey is OJSVMUXXNJSDFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClFNO2S/c1-3-19-12-10(13(17)18-2)11(14)8-6-7(15)4-5-9(8)16-12/h4-6H,3H2,1-2H3.
What are the key properties of methyl 4-chloro-2-ethylsulfanyl-6-fluoroquinoline-3-carboxylate?
methyl 4-chloro-2-ethylsulfanyl-6-fluoroquinoline-3-carboxylate has a molecular weight of 299.75 g/mol, XLogP of 3.93, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-2-ethylsulfanyl-6-fluoroquinoline-3-carboxylate is sourced from PubChem (CID 162691901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).