ethyl 3-(3-phenoxypropylsulfanyl)-3-prop-2-enylsulfanyl-2-pyridin-3-ylprop-2-enoate

C22H25NO3S2 — CID 54125185

IUPACethyl 3-(3-phenoxypropylsulfanyl)-3-prop-2-enylsulfanyl-2-pyridin-3-ylprop-2-enoate
SMILESC=CCSC(SCCCOc1ccccc1)=C(C(=O)OCC)c1cccnc1
InChIInChI=1S/C22H25NO3S2/c1-3-15-27-22(28-16-9-14-26-19-11-6-5-7-12-19)20(21(24)25-4-2)18-10-8-13-23-17-18/h3,5-8,10-13,17H,1,4,9,14-16H2,2H3
InChIKeyNQLIKJHIZKQFIM-UHFFFAOYSA-N
MW415.58 g/mol
LogP5.43
Rot. Bonds12

About ethyl 3-(3-phenoxypropylsulfanyl)-3-prop-2-enylsulfanyl-2-pyridin-3-ylprop-2-enoate

ethyl 3-(3-phenoxypropylsulfanyl)-3-prop-2-enylsulfanyl-2-pyridin-3-ylprop-2-enoate (PubChem CID 54125185) has the molecular formula C22H25NO3S2 and a molecular weight of 415.58 g/mol. Its IUPAC name is ethyl 3-(3-phenoxypropylsulfanyl)-3-prop-2-enylsulfanyl-2-pyridin-3-ylprop-2-enoate.

Molecular Properties

Compound Nameethyl 3-(3-phenoxypropylsulfanyl)-3-prop-2-enylsulfanyl-2-pyridin-3-ylprop-2-enoate
PubChem CID54125185
Molecular FormulaC22H25NO3S2
Molecular Weight415.58 g/mol
Exact Mass415.13
IUPAC Nameethyl 3-(3-phenoxypropylsulfanyl)-3-prop-2-enylsulfanyl-2-pyridin-3-ylprop-2-enoate
SMILESC=CCSC(SCCCOc1ccccc1)=C(C(=O)OCC)c1cccnc1
InChIInChI=1S/C22H25NO3S2/c1-3-15-27-22(28-16-9-14-26-19-11-6-5-7-12-19)20(21(24)25-4-2)18-10-8-13-23-17-18/h3,5-8,10-13,17H,1,4,9,14-16H2,2H3
InChIKeyNQLIKJHIZKQFIM-UHFFFAOYSA-N
XLogP5.43
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.58
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 3,3-bis(methylsulfanyl)-2-pyridin-3-ylprop-2-enoate
CID 117064219
ethyl (2E)-2-[amino(pyridin-3-yl)methylidene]-3-phenylbut-3-enoate
CID 101492023
ethyl benzoate;pyridine-3-carboxamide
CID 175250777
ethyl 2-diazo-2-pyridin-3-ylacetate
CID 170961774
ethyl pyridine-3-carboxylate;dihydrochloride
CID 141150900
ethyl 3-(2-phenylhydrazinyl)-2-pyridin-3-ylprop-2-enoate
CID 72537732
S-(3-phenoxypropyl) N-methylcarbamothioate
CID 119094845
ethyl (E)-4-oxo-2-phenylbut-2-enoate
CID 122364112
3-phenoxy-2-pyridin-3-ylhept-2-enamide
CID 69128651
heptyl pyridine-3-carboxylate
CID 531638
ethyl 3-pyridin-3-ylbut-2-enoate
CID 54400359
3-(3-phenoxypropoxy)pyridine
CID 86195847

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(3-phenoxypropylsulfanyl)-3-prop-2-enylsulfanyl-2-pyridin-3-ylprop-2-enoate?
The IUPAC name of ethyl 3-(3-phenoxypropylsulfanyl)-3-prop-2-enylsulfanyl-2-pyridin-3-ylprop-2-enoate (CID 54125185) is ethyl 3-(3-phenoxypropylsulfanyl)-3-prop-2-enylsulfanyl-2-pyridin-3-ylprop-2-enoate.
What is the SMILES notation for ethyl 3-(3-phenoxypropylsulfanyl)-3-prop-2-enylsulfanyl-2-pyridin-3-ylprop-2-enoate?
The canonical SMILES for ethyl 3-(3-phenoxypropylsulfanyl)-3-prop-2-enylsulfanyl-2-pyridin-3-ylprop-2-enoate is C=CCSC(SCCCOc1ccccc1)=C(C(=O)OCC)c1cccnc1.
What is the InChIKey of ethyl 3-(3-phenoxypropylsulfanyl)-3-prop-2-enylsulfanyl-2-pyridin-3-ylprop-2-enoate?
The InChIKey is NQLIKJHIZKQFIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO3S2/c1-3-15-27-22(28-16-9-14-26-19-11-6-5-7-12-19)20(21(24)25-4-2)18-10-8-13-23-17-18/h3,5-8,10-13,17H,1,4,9,14-16H2,2H3.
What are the key properties of ethyl 3-(3-phenoxypropylsulfanyl)-3-prop-2-enylsulfanyl-2-pyridin-3-ylprop-2-enoate?
ethyl 3-(3-phenoxypropylsulfanyl)-3-prop-2-enylsulfanyl-2-pyridin-3-ylprop-2-enoate has a molecular weight of 415.58 g/mol, XLogP of 5.43, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(3-phenoxypropylsulfanyl)-3-prop-2-enylsulfanyl-2-pyridin-3-ylprop-2-enoate is sourced from PubChem (CID 54125185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).