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

C16H16N2O2S — CID 57386083

IUPACethyl 4-(2-cyanoethylsulfanyl)-6-methylquinoline-3-carboxylate
SMILESCCOC(=O)c1cnc2ccc(C)cc2c1SCCC#N
InChIInChI=1S/C16H16N2O2S/c1-3-20-16(19)13-10-18-14-6-5-11(2)9-12(14)15(13)21-8-4-7-17/h5-6,9-10H,3-4,8H2,1-2H3
InChIKeyBRONXUYRXDWEOW-UHFFFAOYSA-N
MW300.38 g/mol
LogP3.73
Rot. Bonds5

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

ethyl 4-(2-cyanoethylsulfanyl)-6-methylquinoline-3-carboxylate (PubChem CID 57386083) has the molecular formula C16H16N2O2S and a molecular weight of 300.38 g/mol. Its IUPAC name is ethyl 4-(2-cyanoethylsulfanyl)-6-methylquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(2-cyanoethylsulfanyl)-6-methylquinoline-3-carboxylate
PubChem CID57386083
Molecular FormulaC16H16N2O2S
Molecular Weight300.38 g/mol
Exact Mass300.09
IUPAC Nameethyl 4-(2-cyanoethylsulfanyl)-6-methylquinoline-3-carboxylate
SMILESCCOC(=O)c1cnc2ccc(C)cc2c1SCCC#N
InChIInChI=1S/C16H16N2O2S/c1-3-20-16(19)13-10-18-14-6-5-11(2)9-12(14)15(13)21-8-4-7-17/h5-6,9-10H,3-4,8H2,1-2H3
InChIKeyBRONXUYRXDWEOW-UHFFFAOYSA-N
XLogP3.73
TPSA62.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Tazarotene
CID 5381
Methyl quinoline-6-carboxylate
CID 736812
Ethyl 4-((4-(diethylamino)phenyl)amino)-6-methylquinoline-3-carboxylate
CID 1568449
Ethyl 5,8-difluoro-4-(phenylthio)quinoline-3-carboxylate
CID 2801017
6-Quinolinecarboxylic acid, ethyl ester
CID 94670
Ethyl 4-[benzyl(methyl)amino]-6-methylquinoline-3-carboxylate
CID 696527
Ethyl 4-(4-acetylanilino)-8-methylquinoline-3-carboxylate
CID 705510
1-((6-(Methoxymethyl)quinolin-4-yl)thio)cyclobutanecarboxylic acid
CID 86294308
Ethyl quinoline-3-carboxylate
CID 282842
Methyl quinoline-3-carboxylate
CID 257955
Ethyl 4-(2-Cyanoethylsulfanyl)-6-Methoxy-Quinoline-3-Carboxylate
CID 57385803
Ethyl 4-[(4-acetylphenyl)amino]quinoline-3-carboxylate
CID 731738

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-cyanoethylsulfanyl)-6-methylquinoline-3-carboxylate?
The IUPAC name of ethyl 4-(2-cyanoethylsulfanyl)-6-methylquinoline-3-carboxylate (CID 57386083) is ethyl 4-(2-cyanoethylsulfanyl)-6-methylquinoline-3-carboxylate.
What is the SMILES notation for ethyl 4-(2-cyanoethylsulfanyl)-6-methylquinoline-3-carboxylate?
The canonical SMILES for ethyl 4-(2-cyanoethylsulfanyl)-6-methylquinoline-3-carboxylate is CCOC(=O)c1cnc2ccc(C)cc2c1SCCC#N.
What is the InChIKey of ethyl 4-(2-cyanoethylsulfanyl)-6-methylquinoline-3-carboxylate?
The InChIKey is BRONXUYRXDWEOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O2S/c1-3-20-16(19)13-10-18-14-6-5-11(2)9-12(14)15(13)21-8-4-7-17/h5-6,9-10H,3-4,8H2,1-2H3.
What are the key properties of ethyl 4-(2-cyanoethylsulfanyl)-6-methylquinoline-3-carboxylate?
ethyl 4-(2-cyanoethylsulfanyl)-6-methylquinoline-3-carboxylate has a molecular weight of 300.38 g/mol, XLogP of 3.73, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-cyanoethylsulfanyl)-6-methylquinoline-3-carboxylate is sourced from PubChem (CID 57386083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).