5-(4-ethoxyphenyl)-2-oxo-4-sulfanyl-1,5-diazaspiro[5.5]undeca-3,10-diene-3-carbonitrile

C18H19N3O2S — CID 4280912

IUPAC5-(4-ethoxyphenyl)-2-oxo-4-sulfanyl-1,5-diazaspiro[5.5]undeca-3,10-diene-3-carbonitrile
SMILESCCOc1ccc(N2C(S)=C(C#N)C(=O)NC23C=CCCC3)cc1
InChIInChI=1S/C18H19N3O2S/c1-2-23-14-8-6-13(7-9-14)21-17(24)15(12-19)16(22)20-18(21)10-4-3-5-11-18/h4,6-10,24H,2-3,5,11H2,1H3,(H,20,22)
InChIKeyIORZLUSNBBKABP-UHFFFAOYSA-N
MW341.44 g/mol
LogP3.12
Rot. Bonds3

About 5-(4-ethoxyphenyl)-2-oxo-4-sulfanyl-1,5-diazaspiro[5.5]undeca-3,10-diene-3-carbonitrile

5-(4-ethoxyphenyl)-2-oxo-4-sulfanyl-1,5-diazaspiro[5.5]undeca-3,10-diene-3-carbonitrile (PubChem CID 4280912) has the molecular formula C18H19N3O2S and a molecular weight of 341.44 g/mol. Its IUPAC name is 5-(4-ethoxyphenyl)-2-oxo-4-sulfanyl-1,5-diazaspiro[5.5]undeca-3,10-diene-3-carbonitrile.

Molecular Properties

Compound Name5-(4-ethoxyphenyl)-2-oxo-4-sulfanyl-1,5-diazaspiro[5.5]undeca-3,10-diene-3-carbonitrile
PubChem CID4280912
Molecular FormulaC18H19N3O2S
Molecular Weight341.44 g/mol
Exact Mass341.12
IUPAC Name5-(4-ethoxyphenyl)-2-oxo-4-sulfanyl-1,5-diazaspiro[5.5]undeca-3,10-diene-3-carbonitrile
SMILESCCOc1ccc(N2C(S)=C(C#N)C(=O)NC23C=CCCC3)cc1
InChIInChI=1S/C18H19N3O2S/c1-2-23-14-8-6-13(7-9-14)21-17(24)15(12-19)16(22)20-18(21)10-4-3-5-11-18/h4,6-10,24H,2-3,5,11H2,1H3,(H,20,22)
InChIKeyIORZLUSNBBKABP-UHFFFAOYSA-N
XLogP3.12
TPSA65.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.44
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(4-ethoxyphenyl)-2-oxo-4-sulfanyl-1,5-diazaspiro[5.5]undeca-3,10-diene-3-carbonitrile?
The IUPAC name of 5-(4-ethoxyphenyl)-2-oxo-4-sulfanyl-1,5-diazaspiro[5.5]undeca-3,10-diene-3-carbonitrile (CID 4280912) is 5-(4-ethoxyphenyl)-2-oxo-4-sulfanyl-1,5-diazaspiro[5.5]undeca-3,10-diene-3-carbonitrile.
What is the SMILES notation for 5-(4-ethoxyphenyl)-2-oxo-4-sulfanyl-1,5-diazaspiro[5.5]undeca-3,10-diene-3-carbonitrile?
The canonical SMILES for 5-(4-ethoxyphenyl)-2-oxo-4-sulfanyl-1,5-diazaspiro[5.5]undeca-3,10-diene-3-carbonitrile is CCOc1ccc(N2C(S)=C(C#N)C(=O)NC23C=CCCC3)cc1.
What is the InChIKey of 5-(4-ethoxyphenyl)-2-oxo-4-sulfanyl-1,5-diazaspiro[5.5]undeca-3,10-diene-3-carbonitrile?
The InChIKey is IORZLUSNBBKABP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O2S/c1-2-23-14-8-6-13(7-9-14)21-17(24)15(12-19)16(22)20-18(21)10-4-3-5-11-18/h4,6-10,24H,2-3,5,11H2,1H3,(H,20,22).
What are the key properties of 5-(4-ethoxyphenyl)-2-oxo-4-sulfanyl-1,5-diazaspiro[5.5]undeca-3,10-diene-3-carbonitrile?
5-(4-ethoxyphenyl)-2-oxo-4-sulfanyl-1,5-diazaspiro[5.5]undeca-3,10-diene-3-carbonitrile has a molecular weight of 341.44 g/mol, XLogP of 3.12, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-ethoxyphenyl)-2-oxo-4-sulfanyl-1,5-diazaspiro[5.5]undeca-3,10-diene-3-carbonitrile is sourced from PubChem (CID 4280912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).