ethyl 4-(2-cyanoethylsulfanyl)quinoline-3-carboxylate

C15H14N2O2S — CID 57385804

IUPACethyl 4-(2-cyanoethylsulfanyl)quinoline-3-carboxylate
SMILESCCOC(=O)c1cnc2ccccc2c1SCCC#N
InChIInChI=1S/C15H14N2O2S/c1-2-19-15(18)12-10-17-13-7-4-3-6-11(13)14(12)20-9-5-8-16/h3-4,6-7,10H,2,5,9H2,1H3
InChIKeyBXULXULLYJUKMW-UHFFFAOYSA-N
MW286.36 g/mol
LogP3.42
Rot. Bonds5

About ethyl 4-(2-cyanoethylsulfanyl)quinoline-3-carboxylate

ethyl 4-(2-cyanoethylsulfanyl)quinoline-3-carboxylate (PubChem CID 57385804) has the molecular formula C15H14N2O2S and a molecular weight of 286.36 g/mol. Its IUPAC name is ethyl 4-(2-cyanoethylsulfanyl)quinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(2-cyanoethylsulfanyl)quinoline-3-carboxylate
PubChem CID57385804
Molecular FormulaC15H14N2O2S
Molecular Weight286.36 g/mol
Exact Mass286.08
IUPAC Nameethyl 4-(2-cyanoethylsulfanyl)quinoline-3-carboxylate
SMILESCCOC(=O)c1cnc2ccccc2c1SCCC#N
InChIInChI=1S/C15H14N2O2S/c1-2-19-15(18)12-10-17-13-7-4-3-6-11(13)14(12)20-9-5-8-16/h3-4,6-7,10H,2,5,9H2,1H3
InChIKeyBXULXULLYJUKMW-UHFFFAOYSA-N
XLogP3.42
TPSA62.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.36
LogP ≤ 53.42
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

ethane;ethyl 4-aminoquinoline-3-carboxylate
CID 143157176
4-(3-methoxypropylsulfanyl)quinoline-3-carboxylic acid
CID 63858059
ethyl 4-[cyano(dimethyl)-λ4-sulfanyl]-6-methylquinoline-3-carboxylate
CID 71594267
ethyl 4-(prop-2-enylamino)quinoline-3-carboxylate
CID 13295816
ethyl 4-[3-(methanesulfonamido)anilino]quinoline-3-carboxylate
CID 155927197
ethyl 4-(2-phenylethylamino)quinoline-3-carboxylate
CID 709117
ethyl 4-thiomorpholin-4-ylquinoline-3-carboxylate
CID 52805665
ethyl 4-(4-acetamidoanilino)quinoline-3-carboxylate
CID 66715927
ethyl 4-piperazin-1-ylquinoline-3-carboxylate
CID 13295826
ethyl 5-cyano-1-quinolin-5-ylpyrazole-4-carboxylate
CID 134610341
ethyl 4-(3-methoxyanilino)quinoline-3-carboxylate
CID 709089
ethyl 4-[cyclopropylmethyl(methyl)amino]quinoline-3-carboxylate
CID 133277761

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-cyanoethylsulfanyl)quinoline-3-carboxylate?
The IUPAC name of ethyl 4-(2-cyanoethylsulfanyl)quinoline-3-carboxylate (CID 57385804) is ethyl 4-(2-cyanoethylsulfanyl)quinoline-3-carboxylate.
What is the SMILES notation for ethyl 4-(2-cyanoethylsulfanyl)quinoline-3-carboxylate?
The canonical SMILES for ethyl 4-(2-cyanoethylsulfanyl)quinoline-3-carboxylate is CCOC(=O)c1cnc2ccccc2c1SCCC#N.
What is the InChIKey of ethyl 4-(2-cyanoethylsulfanyl)quinoline-3-carboxylate?
The InChIKey is BXULXULLYJUKMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O2S/c1-2-19-15(18)12-10-17-13-7-4-3-6-11(13)14(12)20-9-5-8-16/h3-4,6-7,10H,2,5,9H2,1H3.
What are the key properties of ethyl 4-(2-cyanoethylsulfanyl)quinoline-3-carboxylate?
ethyl 4-(2-cyanoethylsulfanyl)quinoline-3-carboxylate has a molecular weight of 286.36 g/mol, XLogP of 3.42, 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)quinoline-3-carboxylate is sourced from PubChem (CID 57385804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).