ethyl 4-[6-(6-propan-2-ylsulfanyl-2-pyridinyl)naphthalen-2-yl]oxybutanoate

C24H27NO3S — CID 121447242

IUPACethyl 4-[6-(6-propan-2-ylsulfanyl-2-pyridinyl)naphthalen-2-yl]oxybutanoate
SMILESCCOC(=O)CCCOc1ccc2cc(-c3cccc(SC(C)C)n3)ccc2c1
InChIInChI=1S/C24H27NO3S/c1-4-27-24(26)9-6-14-28-21-13-12-18-15-20(11-10-19(18)16-21)22-7-5-8-23(25-22)29-17(2)3/h5,7-8,10-13,15-17H,4,6,9,14H2,1-3H3
InChIKeyNUQIJUSLPHKABQ-UHFFFAOYSA-N
MW409.55 g/mol
LogP6.12
Rot. Bonds9

About ethyl 4-[6-(6-propan-2-ylsulfanyl-2-pyridinyl)naphthalen-2-yl]oxybutanoate

ethyl 4-[6-(6-propan-2-ylsulfanyl-2-pyridinyl)naphthalen-2-yl]oxybutanoate (PubChem CID 121447242) has the molecular formula C24H27NO3S and a molecular weight of 409.55 g/mol. Its IUPAC name is ethyl 4-[6-(6-propan-2-ylsulfanyl-2-pyridinyl)naphthalen-2-yl]oxybutanoate.

Molecular Properties

Compound Nameethyl 4-[6-(6-propan-2-ylsulfanyl-2-pyridinyl)naphthalen-2-yl]oxybutanoate
PubChem CID121447242
Molecular FormulaC24H27NO3S
Molecular Weight409.55 g/mol
Exact Mass409.17
IUPAC Nameethyl 4-[6-(6-propan-2-ylsulfanyl-2-pyridinyl)naphthalen-2-yl]oxybutanoate
SMILESCCOC(=O)CCCOc1ccc2cc(-c3cccc(SC(C)C)n3)ccc2c1
InChIInChI=1S/C24H27NO3S/c1-4-27-24(26)9-6-14-28-21-13-12-18-15-20(11-10-19(18)16-21)22-7-5-8-23(25-22)29-17(2)3/h5,7-8,10-13,15-17H,4,6,9,14H2,1-3H3
InChIKeyNUQIJUSLPHKABQ-UHFFFAOYSA-N
XLogP6.12
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.55
LogP ≤ 56.12
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

4-[6-(2-propan-2-ylsulfanyl-3-pyridinyl)naphthalen-2-yl]oxybutanoic acid
CID 121446981
ethyl 2-[1-oxo-6-(6-propan-2-ylsulfanyl-2-pyridinyl)-3,4-dihydroisoquinolin-2-yl]acetate
CID 121446996
ethyl 6-[6-(6-methoxy-1,3-benzoxazol-2-yl)naphthalen-2-yl]oxyhexanoate
CID 11743593
ethyl 2-[6-(6-cyclopentyloxy-2-pyridinyl)naphthalen-2-yl]oxyacetate
CID 121447093
ethyl 6-[6-(4-tert-butyl-1,3-oxazol-2-yl)naphthalen-2-yl]oxyhexanoate
CID 10364169
ethyl 4-[6-[1-(cyclohexylmethyl)benzimidazol-2-yl]naphthalen-2-yl]oxybutanoate
CID 151784782
ethyl 4-[4-(2-phenylethynyl)phenoxy]butanoate
CID 154694040
ethyl 4-[2-(6-hydroxynaphthalen-2-yl)-6-phenylpyrimidin-4-yl]oxybutanoate
CID 135932191
2-[2,6-difluoro-4-(6-propan-2-ylsulfanyl-2-pyridinyl)phenoxy]butanoic acid
CID 141426991
diethyl 2-[3-[6-(1,3-benzothiazol-2-yl)naphthalen-2-yl]oxypropyl]propanedioate
CID 23659929
ethyl 4-(2,3-diphenylbenzimidazol-5-yl)oxybutanoate
CID 15296815
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 4-(3-methylphenoxy)butanoate
CID 7148006

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[6-(6-propan-2-ylsulfanyl-2-pyridinyl)naphthalen-2-yl]oxybutanoate?
The IUPAC name of ethyl 4-[6-(6-propan-2-ylsulfanyl-2-pyridinyl)naphthalen-2-yl]oxybutanoate (CID 121447242) is ethyl 4-[6-(6-propan-2-ylsulfanyl-2-pyridinyl)naphthalen-2-yl]oxybutanoate.
What is the SMILES notation for ethyl 4-[6-(6-propan-2-ylsulfanyl-2-pyridinyl)naphthalen-2-yl]oxybutanoate?
The canonical SMILES for ethyl 4-[6-(6-propan-2-ylsulfanyl-2-pyridinyl)naphthalen-2-yl]oxybutanoate is CCOC(=O)CCCOc1ccc2cc(-c3cccc(SC(C)C)n3)ccc2c1.
What is the InChIKey of ethyl 4-[6-(6-propan-2-ylsulfanyl-2-pyridinyl)naphthalen-2-yl]oxybutanoate?
The InChIKey is NUQIJUSLPHKABQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27NO3S/c1-4-27-24(26)9-6-14-28-21-13-12-18-15-20(11-10-19(18)16-21)22-7-5-8-23(25-22)29-17(2)3/h5,7-8,10-13,15-17H,4,6,9,14H2,1-3H3.
What are the key properties of ethyl 4-[6-(6-propan-2-ylsulfanyl-2-pyridinyl)naphthalen-2-yl]oxybutanoate?
ethyl 4-[6-(6-propan-2-ylsulfanyl-2-pyridinyl)naphthalen-2-yl]oxybutanoate has a molecular weight of 409.55 g/mol, XLogP of 6.12, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[6-(6-propan-2-ylsulfanyl-2-pyridinyl)naphthalen-2-yl]oxybutanoate is sourced from PubChem (CID 121447242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).