ethyl 4-(2-cyanoethylsulfanyl)-6-methoxyquinoline-3-carboxylate

C16H16N2O3S — CID 57385803

IUPACethyl 4-(2-cyanoethylsulfanyl)-6-methoxyquinoline-3-carboxylate
SMILESCCOC(=O)c1cnc2ccc(OC)cc2c1SCCC#N
InChIInChI=1S/C16H16N2O3S/c1-3-21-16(19)13-10-18-14-6-5-11(20-2)9-12(14)15(13)22-8-4-7-17/h5-6,9-10H,3-4,8H2,1-2H3
InChIKeyTZDUQSHGGUOAJU-UHFFFAOYSA-N
MW316.38 g/mol
LogP3.43
Rot. Bonds6

About ethyl 4-(2-cyanoethylsulfanyl)-6-methoxyquinoline-3-carboxylate

ethyl 4-(2-cyanoethylsulfanyl)-6-methoxyquinoline-3-carboxylate (PubChem CID 57385803) has the molecular formula C16H16N2O3S and a molecular weight of 316.38 g/mol. Its IUPAC name is ethyl 4-(2-cyanoethylsulfanyl)-6-methoxyquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(2-cyanoethylsulfanyl)-6-methoxyquinoline-3-carboxylate
PubChem CID57385803
Molecular FormulaC16H16N2O3S
Molecular Weight316.38 g/mol
Exact Mass316.09
IUPAC Nameethyl 4-(2-cyanoethylsulfanyl)-6-methoxyquinoline-3-carboxylate
SMILESCCOC(=O)c1cnc2ccc(OC)cc2c1SCCC#N
InChIInChI=1S/C16H16N2O3S/c1-3-21-16(19)13-10-18-14-6-5-11(20-2)9-12(14)15(13)22-8-4-7-17/h5-6,9-10H,3-4,8H2,1-2H3
InChIKeyTZDUQSHGGUOAJU-UHFFFAOYSA-N
XLogP3.43
TPSA72.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze ethyl 4-(2-cyanoethylsulfanyl)-6-methoxyquinoline-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-(2-cyanoethylsulfanyl)-6-methoxyquinoline-3-carboxylate?
The IUPAC name of ethyl 4-(2-cyanoethylsulfanyl)-6-methoxyquinoline-3-carboxylate (CID 57385803) is ethyl 4-(2-cyanoethylsulfanyl)-6-methoxyquinoline-3-carboxylate.
What is the SMILES notation for ethyl 4-(2-cyanoethylsulfanyl)-6-methoxyquinoline-3-carboxylate?
The canonical SMILES for ethyl 4-(2-cyanoethylsulfanyl)-6-methoxyquinoline-3-carboxylate is CCOC(=O)c1cnc2ccc(OC)cc2c1SCCC#N.
What is the InChIKey of ethyl 4-(2-cyanoethylsulfanyl)-6-methoxyquinoline-3-carboxylate?
The InChIKey is TZDUQSHGGUOAJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O3S/c1-3-21-16(19)13-10-18-14-6-5-11(20-2)9-12(14)15(13)22-8-4-7-17/h5-6,9-10H,3-4,8H2,1-2H3.
What are the key properties of ethyl 4-(2-cyanoethylsulfanyl)-6-methoxyquinoline-3-carboxylate?
ethyl 4-(2-cyanoethylsulfanyl)-6-methoxyquinoline-3-carboxylate has a molecular weight of 316.38 g/mol, XLogP of 3.43, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-cyanoethylsulfanyl)-6-methoxyquinoline-3-carboxylate is sourced from PubChem (CID 57385803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).