3-(4-ethylphenyl)-6-oxo-2-(5-phenylfuran-2-yl)-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile

C23H19N3O2S — CID 18866181

IUPAC3-(4-ethylphenyl)-6-oxo-2-(5-phenylfuran-2-yl)-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile
SMILESCCc1ccc(N2C(S)=C(C#N)C(=O)NC2c2ccc(-c3ccccc3)o2)cc1
InChIInChI=1S/C23H19N3O2S/c1-2-15-8-10-17(11-9-15)26-21(25-22(27)18(14-24)23(26)29)20-13-12-19(28-20)16-6-4-3-5-7-16/h3-13,21,29H,2H2,1H3,(H,25,27)
InChIKeyFBFXMCRPQQMLNT-UHFFFAOYSA-N
MW401.49 g/mol
LogP4.81
Rot. Bonds4

About 3-(4-ethylphenyl)-6-oxo-2-(5-phenylfuran-2-yl)-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile

3-(4-ethylphenyl)-6-oxo-2-(5-phenylfuran-2-yl)-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile (PubChem CID 18866181) has the molecular formula C23H19N3O2S and a molecular weight of 401.49 g/mol. Its IUPAC name is 3-(4-ethylphenyl)-6-oxo-2-(5-phenylfuran-2-yl)-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile.

Molecular Properties

Compound Name3-(4-ethylphenyl)-6-oxo-2-(5-phenylfuran-2-yl)-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile
PubChem CID18866181
Molecular FormulaC23H19N3O2S
Molecular Weight401.49 g/mol
Exact Mass401.12
IUPAC Name3-(4-ethylphenyl)-6-oxo-2-(5-phenylfuran-2-yl)-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile
SMILESCCc1ccc(N2C(S)=C(C#N)C(=O)NC2c2ccc(-c3ccccc3)o2)cc1
InChIInChI=1S/C23H19N3O2S/c1-2-15-8-10-17(11-9-15)26-21(25-22(27)18(14-24)23(26)29)20-13-12-19(28-20)16-6-4-3-5-7-16/h3-13,21,29H,2H2,1H3,(H,25,27)
InChIKeyFBFXMCRPQQMLNT-UHFFFAOYSA-N
XLogP4.81
TPSA69.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.49
LogP ≤ 54.81
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 3-(4-ethylphenyl)-6-oxo-2-(5-phenylfuran-2-yl)-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile?
The IUPAC name of 3-(4-ethylphenyl)-6-oxo-2-(5-phenylfuran-2-yl)-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile (CID 18866181) is 3-(4-ethylphenyl)-6-oxo-2-(5-phenylfuran-2-yl)-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile.
What is the SMILES notation for 3-(4-ethylphenyl)-6-oxo-2-(5-phenylfuran-2-yl)-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile?
The canonical SMILES for 3-(4-ethylphenyl)-6-oxo-2-(5-phenylfuran-2-yl)-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile is CCc1ccc(N2C(S)=C(C#N)C(=O)NC2c2ccc(-c3ccccc3)o2)cc1.
What is the InChIKey of 3-(4-ethylphenyl)-6-oxo-2-(5-phenylfuran-2-yl)-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile?
The InChIKey is FBFXMCRPQQMLNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3O2S/c1-2-15-8-10-17(11-9-15)26-21(25-22(27)18(14-24)23(26)29)20-13-12-19(28-20)16-6-4-3-5-7-16/h3-13,21,29H,2H2,1H3,(H,25,27).
What are the key properties of 3-(4-ethylphenyl)-6-oxo-2-(5-phenylfuran-2-yl)-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile?
3-(4-ethylphenyl)-6-oxo-2-(5-phenylfuran-2-yl)-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile has a molecular weight of 401.49 g/mol, XLogP of 4.81, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethylphenyl)-6-oxo-2-(5-phenylfuran-2-yl)-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile is sourced from PubChem (CID 18866181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).