4-ethoxy-2-(4-hydroxy-2-oxo-4-phenylbut-3-enyl)sulfanylpyridine-3-carbonitrile

C18H16N2O3S — CID 7366224

IUPAC4-ethoxy-2-(4-hydroxy-2-oxo-4-phenylbut-3-enyl)sulfanylpyridine-3-carbonitrile
SMILESCCOc1ccnc(SCC(=O)C=C(O)c2ccccc2)c1C#N
InChIInChI=1S/C18H16N2O3S/c1-2-23-17-8-9-20-18(15(17)11-19)24-12-14(21)10-16(22)13-6-4-3-5-7-13/h3-10,22H,2,12H2,1H3
InChIKeyJZUNJTLOKFIPQB-UHFFFAOYSA-N
MW340.40 g/mol
LogP3.61
Rot. Bonds7

About 4-ethoxy-2-(4-hydroxy-2-oxo-4-phenylbut-3-enyl)sulfanylpyridine-3-carbonitrile

4-ethoxy-2-(4-hydroxy-2-oxo-4-phenylbut-3-enyl)sulfanylpyridine-3-carbonitrile (PubChem CID 7366224) has the molecular formula C18H16N2O3S and a molecular weight of 340.40 g/mol. Its IUPAC name is 4-ethoxy-2-(4-hydroxy-2-oxo-4-phenylbut-3-enyl)sulfanylpyridine-3-carbonitrile.

Molecular Properties

Compound Name4-ethoxy-2-(4-hydroxy-2-oxo-4-phenylbut-3-enyl)sulfanylpyridine-3-carbonitrile
PubChem CID7366224
Molecular FormulaC18H16N2O3S
Molecular Weight340.40 g/mol
Exact Mass340.09
IUPAC Name4-ethoxy-2-(4-hydroxy-2-oxo-4-phenylbut-3-enyl)sulfanylpyridine-3-carbonitrile
SMILESCCOc1ccnc(SCC(=O)C=C(O)c2ccccc2)c1C#N
InChIInChI=1S/C18H16N2O3S/c1-2-23-17-8-9-20-18(15(17)11-19)24-12-14(21)10-16(22)13-6-4-3-5-7-13/h3-10,22H,2,12H2,1H3
InChIKeyJZUNJTLOKFIPQB-UHFFFAOYSA-N
XLogP3.61
TPSA83.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.40
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-2-(4-hydroxy-2-oxo-4-phenylbut-3-enyl)sulfanylpyridine-3-carbonitrile?
The IUPAC name of 4-ethoxy-2-(4-hydroxy-2-oxo-4-phenylbut-3-enyl)sulfanylpyridine-3-carbonitrile (CID 7366224) is 4-ethoxy-2-(4-hydroxy-2-oxo-4-phenylbut-3-enyl)sulfanylpyridine-3-carbonitrile.
What is the SMILES notation for 4-ethoxy-2-(4-hydroxy-2-oxo-4-phenylbut-3-enyl)sulfanylpyridine-3-carbonitrile?
The canonical SMILES for 4-ethoxy-2-(4-hydroxy-2-oxo-4-phenylbut-3-enyl)sulfanylpyridine-3-carbonitrile is CCOc1ccnc(SCC(=O)C=C(O)c2ccccc2)c1C#N.
What is the InChIKey of 4-ethoxy-2-(4-hydroxy-2-oxo-4-phenylbut-3-enyl)sulfanylpyridine-3-carbonitrile?
The InChIKey is JZUNJTLOKFIPQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O3S/c1-2-23-17-8-9-20-18(15(17)11-19)24-12-14(21)10-16(22)13-6-4-3-5-7-13/h3-10,22H,2,12H2,1H3.
What are the key properties of 4-ethoxy-2-(4-hydroxy-2-oxo-4-phenylbut-3-enyl)sulfanylpyridine-3-carbonitrile?
4-ethoxy-2-(4-hydroxy-2-oxo-4-phenylbut-3-enyl)sulfanylpyridine-3-carbonitrile has a molecular weight of 340.40 g/mol, XLogP of 3.61, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-2-(4-hydroxy-2-oxo-4-phenylbut-3-enyl)sulfanylpyridine-3-carbonitrile is sourced from PubChem (CID 7366224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).