9-ethyl-5-(4-methoxyphenyl)-2-oxo-4-sulfanyl-1,5-diazaspiro[5.5]undec-3-ene-3-carbonitrile

C19H23N3O2S — CID 18866104

IUPAC9-ethyl-5-(4-methoxyphenyl)-2-oxo-4-sulfanyl-1,5-diazaspiro[5.5]undec-3-ene-3-carbonitrile
SMILESCCC1CCC2(CC1)NC(=O)C(C#N)=C(S)N2c1ccc(OC)cc1
InChIInChI=1S/C19H23N3O2S/c1-3-13-8-10-19(11-9-13)21-17(23)16(12-20)18(25)22(19)14-4-6-15(24-2)7-5-14/h4-7,13,25H,3,8-11H2,1-2H3,(H,21,23)
InChIKeyIWAUFBOETFAHFU-UHFFFAOYSA-N
MW357.48 g/mol
LogP3.59
Rot. Bonds3

About 9-ethyl-5-(4-methoxyphenyl)-2-oxo-4-sulfanyl-1,5-diazaspiro[5.5]undec-3-ene-3-carbonitrile

9-ethyl-5-(4-methoxyphenyl)-2-oxo-4-sulfanyl-1,5-diazaspiro[5.5]undec-3-ene-3-carbonitrile (PubChem CID 18866104) has the molecular formula C19H23N3O2S and a molecular weight of 357.48 g/mol. Its IUPAC name is 9-ethyl-5-(4-methoxyphenyl)-2-oxo-4-sulfanyl-1,5-diazaspiro[5.5]undec-3-ene-3-carbonitrile.

Molecular Properties

Compound Name9-ethyl-5-(4-methoxyphenyl)-2-oxo-4-sulfanyl-1,5-diazaspiro[5.5]undec-3-ene-3-carbonitrile
PubChem CID18866104
Molecular FormulaC19H23N3O2S
Molecular Weight357.48 g/mol
Exact Mass357.15
IUPAC Name9-ethyl-5-(4-methoxyphenyl)-2-oxo-4-sulfanyl-1,5-diazaspiro[5.5]undec-3-ene-3-carbonitrile
SMILESCCC1CCC2(CC1)NC(=O)C(C#N)=C(S)N2c1ccc(OC)cc1
InChIInChI=1S/C19H23N3O2S/c1-3-13-8-10-19(11-9-13)21-17(23)16(12-20)18(25)22(19)14-4-6-15(24-2)7-5-14/h4-7,13,25H,3,8-11H2,1-2H3,(H,21,23)
InChIKeyIWAUFBOETFAHFU-UHFFFAOYSA-N
XLogP3.59
TPSA65.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.48
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-ethyl-5-(4-methoxyphenyl)-2-oxo-4-sulfanyl-1,5-diazaspiro[5.5]undec-3-ene-3-carbonitrile?
The IUPAC name of 9-ethyl-5-(4-methoxyphenyl)-2-oxo-4-sulfanyl-1,5-diazaspiro[5.5]undec-3-ene-3-carbonitrile (CID 18866104) is 9-ethyl-5-(4-methoxyphenyl)-2-oxo-4-sulfanyl-1,5-diazaspiro[5.5]undec-3-ene-3-carbonitrile.
What is the SMILES notation for 9-ethyl-5-(4-methoxyphenyl)-2-oxo-4-sulfanyl-1,5-diazaspiro[5.5]undec-3-ene-3-carbonitrile?
The canonical SMILES for 9-ethyl-5-(4-methoxyphenyl)-2-oxo-4-sulfanyl-1,5-diazaspiro[5.5]undec-3-ene-3-carbonitrile is CCC1CCC2(CC1)NC(=O)C(C#N)=C(S)N2c1ccc(OC)cc1.
What is the InChIKey of 9-ethyl-5-(4-methoxyphenyl)-2-oxo-4-sulfanyl-1,5-diazaspiro[5.5]undec-3-ene-3-carbonitrile?
The InChIKey is IWAUFBOETFAHFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O2S/c1-3-13-8-10-19(11-9-13)21-17(23)16(12-20)18(25)22(19)14-4-6-15(24-2)7-5-14/h4-7,13,25H,3,8-11H2,1-2H3,(H,21,23).
What are the key properties of 9-ethyl-5-(4-methoxyphenyl)-2-oxo-4-sulfanyl-1,5-diazaspiro[5.5]undec-3-ene-3-carbonitrile?
9-ethyl-5-(4-methoxyphenyl)-2-oxo-4-sulfanyl-1,5-diazaspiro[5.5]undec-3-ene-3-carbonitrile has a molecular weight of 357.48 g/mol, XLogP of 3.59, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-ethyl-5-(4-methoxyphenyl)-2-oxo-4-sulfanyl-1,5-diazaspiro[5.5]undec-3-ene-3-carbonitrile is sourced from PubChem (CID 18866104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).