6-[(E)-2-(2-ethoxy-3-methoxyphenyl)ethenyl]-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carbonitrile

C16H15N3O3S — CID 134433781

IUPAC6-[(E)-2-(2-ethoxy-3-methoxyphenyl)ethenyl]-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carbonitrile
SMILESCCOc1c(/C=C/c2[nH]c(=S)[nH]c(=O)c2C#N)cccc1OC
InChIInChI=1S/C16H15N3O3S/c1-3-22-14-10(5-4-6-13(14)21-2)7-8-12-11(9-17)15(20)19-16(23)18-12/h4-8H,3H2,1-2H3,(H2,18,19,20,23)/b8-7+
InChIKeyGEWYASUJTPLPAD-BQYQJAHWSA-N
MW329.38 g/mol
LogP2.88
Rot. Bonds5

About 6-[(E)-2-(2-ethoxy-3-methoxyphenyl)ethenyl]-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carbonitrile

6-[(E)-2-(2-ethoxy-3-methoxyphenyl)ethenyl]-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carbonitrile (PubChem CID 134433781) has the molecular formula C16H15N3O3S and a molecular weight of 329.38 g/mol. Its IUPAC name is 6-[(E)-2-(2-ethoxy-3-methoxyphenyl)ethenyl]-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name6-[(E)-2-(2-ethoxy-3-methoxyphenyl)ethenyl]-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carbonitrile
PubChem CID134433781
Molecular FormulaC16H15N3O3S
Molecular Weight329.38 g/mol
Exact Mass329.08
IUPAC Name6-[(E)-2-(2-ethoxy-3-methoxyphenyl)ethenyl]-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carbonitrile
SMILESCCOc1c(/C=C/c2[nH]c(=S)[nH]c(=O)c2C#N)cccc1OC
InChIInChI=1S/C16H15N3O3S/c1-3-22-14-10(5-4-6-13(14)21-2)7-8-12-11(9-17)15(20)19-16(23)18-12/h4-8H,3H2,1-2H3,(H2,18,19,20,23)/b8-7+
InChIKeyGEWYASUJTPLPAD-BQYQJAHWSA-N
XLogP2.88
TPSA90.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.38
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[(E)-2-(2-ethoxy-3-methoxyphenyl)ethenyl]-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 6-[(E)-2-(2-ethoxy-3-methoxyphenyl)ethenyl]-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carbonitrile (CID 134433781) is 6-[(E)-2-(2-ethoxy-3-methoxyphenyl)ethenyl]-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 6-[(E)-2-(2-ethoxy-3-methoxyphenyl)ethenyl]-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 6-[(E)-2-(2-ethoxy-3-methoxyphenyl)ethenyl]-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carbonitrile is CCOc1c(/C=C/c2[nH]c(=S)[nH]c(=O)c2C#N)cccc1OC.
What is the InChIKey of 6-[(E)-2-(2-ethoxy-3-methoxyphenyl)ethenyl]-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carbonitrile?
The InChIKey is GEWYASUJTPLPAD-BQYQJAHWSA-N. The full InChI is InChI=1S/C16H15N3O3S/c1-3-22-14-10(5-4-6-13(14)21-2)7-8-12-11(9-17)15(20)19-16(23)18-12/h4-8H,3H2,1-2H3,(H2,18,19,20,23)/b8-7+.
What are the key properties of 6-[(E)-2-(2-ethoxy-3-methoxyphenyl)ethenyl]-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carbonitrile?
6-[(E)-2-(2-ethoxy-3-methoxyphenyl)ethenyl]-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carbonitrile has a molecular weight of 329.38 g/mol, XLogP of 2.88, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(E)-2-(2-ethoxy-3-methoxyphenyl)ethenyl]-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 134433781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).