ethyl 4-[cyano(dimethyl)-λ4-sulfanyl]-2-propylquinoline-3-carboxylate

C18H22N2O2S — CID 71594223

IUPACethyl 4-[cyano(dimethyl)-λ4-sulfanyl]-2-propylquinoline-3-carboxylate
SMILESCCCc1nc2ccccc2c(S(C)(C)C#N)c1C(=O)OCC
InChIInChI=1S/C18H22N2O2S/c1-5-9-15-16(18(21)22-6-2)17(23(3,4)12-19)13-10-7-8-11-14(13)20-15/h7-8,10-11H,5-6,9H2,1-4H3
InChIKeyYISBTMTUJCODFP-UHFFFAOYSA-N
MW330.45 g/mol
LogP4.27
Rot. Bonds5

About ethyl 4-[cyano(dimethyl)-λ4-sulfanyl]-2-propylquinoline-3-carboxylate

ethyl 4-[cyano(dimethyl)-λ4-sulfanyl]-2-propylquinoline-3-carboxylate (PubChem CID 71594223) has the molecular formula C18H22N2O2S and a molecular weight of 330.45 g/mol. Its IUPAC name is ethyl 4-[cyano(dimethyl)-λ4-sulfanyl]-2-propylquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-[cyano(dimethyl)-λ4-sulfanyl]-2-propylquinoline-3-carboxylate
PubChem CID71594223
Molecular FormulaC18H22N2O2S
Molecular Weight330.45 g/mol
Exact Mass330.14
IUPAC Nameethyl 4-[cyano(dimethyl)-λ4-sulfanyl]-2-propylquinoline-3-carboxylate
SMILESCCCc1nc2ccccc2c(S(C)(C)C#N)c1C(=O)OCC
InChIInChI=1S/C18H22N2O2S/c1-5-9-15-16(18(21)22-6-2)17(23(3,4)12-19)13-10-7-8-11-14(13)20-15/h7-8,10-11H,5-6,9H2,1-4H3
InChIKeyYISBTMTUJCODFP-UHFFFAOYSA-N
XLogP4.27
TPSA62.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.45
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Related Compounds

[(3-butyl-2-methylquinolin-4-yl)-dimethyl-λ4-sulfanyl]formonitrile
CID 71594250
ethyl 2-methyl-4-pentylquinoline-3-carboxylate
CID 45141729
ethyl 7-bromo-4-phenyl-2-propylquinoline-3-carboxylate
CID 167448651
ethyl 4-methyl-2-[(4-methylsulfonylphenoxy)methyl]quinoline-3-carboxylate
CID 55590399
diethyl 4-chloroquinoline-2,3-dicarboxylate
CID 169101735
ethyl 2-amino-4-chloroquinoline-3-carboxylate
CID 141107450
ethyl 4-pentyl-2-phenylquinoline-3-carboxylate
CID 45141730
diethyl phenanthrene-9,10-dicarboxylate
CID 135029572
ethyl 4-methyl-2-[[(1S,2R)-2-methylcyclopropanecarbonyl]oxymethyl]quinoline-3-carboxylate
CID 8020793
ethyl 2-chloro-4-phenylquinoline-3-carboxylate
CID 15669479
ethyl 4-[cyano(dimethyl)-λ4-sulfanyl]-6-methylquinoline-3-carboxylate
CID 71594267
ethyl 4-amino-2-cyclopropylquinoline-3-carboxylate
CID 174944761

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[cyano(dimethyl)-λ4-sulfanyl]-2-propylquinoline-3-carboxylate?
The IUPAC name of ethyl 4-[cyano(dimethyl)-λ4-sulfanyl]-2-propylquinoline-3-carboxylate (CID 71594223) is ethyl 4-[cyano(dimethyl)-λ4-sulfanyl]-2-propylquinoline-3-carboxylate.
What is the SMILES notation for ethyl 4-[cyano(dimethyl)-λ4-sulfanyl]-2-propylquinoline-3-carboxylate?
The canonical SMILES for ethyl 4-[cyano(dimethyl)-λ4-sulfanyl]-2-propylquinoline-3-carboxylate is CCCc1nc2ccccc2c(S(C)(C)C#N)c1C(=O)OCC.
What is the InChIKey of ethyl 4-[cyano(dimethyl)-λ4-sulfanyl]-2-propylquinoline-3-carboxylate?
The InChIKey is YISBTMTUJCODFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O2S/c1-5-9-15-16(18(21)22-6-2)17(23(3,4)12-19)13-10-7-8-11-14(13)20-15/h7-8,10-11H,5-6,9H2,1-4H3.
What are the key properties of ethyl 4-[cyano(dimethyl)-λ4-sulfanyl]-2-propylquinoline-3-carboxylate?
ethyl 4-[cyano(dimethyl)-λ4-sulfanyl]-2-propylquinoline-3-carboxylate has a molecular weight of 330.45 g/mol, XLogP of 4.27, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[cyano(dimethyl)-λ4-sulfanyl]-2-propylquinoline-3-carboxylate is sourced from PubChem (CID 71594223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).