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

C14H11N3O2S — CID 134433751

IUPAC6-[(E)-2-(3-methoxyphenyl)ethenyl]-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carbonitrile
SMILESCOc1cccc(/C=C/c2[nH]c(=S)[nH]c(=O)c2C#N)c1
InChIInChI=1S/C14H11N3O2S/c1-19-10-4-2-3-9(7-10)5-6-12-11(8-15)13(18)17-14(20)16-12/h2-7H,1H3,(H2,16,17,18,20)/b6-5+
InChIKeySHLQVLRMBLLDMG-AATRIKPKSA-N
MW285.33 g/mol
LogP2.48
Rot. Bonds3

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

6-[(E)-2-(3-methoxyphenyl)ethenyl]-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carbonitrile (PubChem CID 134433751) has the molecular formula C14H11N3O2S and a molecular weight of 285.33 g/mol. Its IUPAC name is 6-[(E)-2-(3-methoxyphenyl)ethenyl]-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name6-[(E)-2-(3-methoxyphenyl)ethenyl]-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carbonitrile
PubChem CID134433751
Molecular FormulaC14H11N3O2S
Molecular Weight285.33 g/mol
Exact Mass285.06
IUPAC Name6-[(E)-2-(3-methoxyphenyl)ethenyl]-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carbonitrile
SMILESCOc1cccc(/C=C/c2[nH]c(=S)[nH]c(=O)c2C#N)c1
InChIInChI=1S/C14H11N3O2S/c1-19-10-4-2-3-9(7-10)5-6-12-11(8-15)13(18)17-14(20)16-12/h2-7H,1H3,(H2,16,17,18,20)/b6-5+
InChIKeySHLQVLRMBLLDMG-AATRIKPKSA-N
XLogP2.48
TPSA81.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.33
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(3-methoxyphenyl)ethenyl]-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 6-[(E)-2-(3-methoxyphenyl)ethenyl]-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carbonitrile (CID 134433751) is 6-[(E)-2-(3-methoxyphenyl)ethenyl]-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 6-[(E)-2-(3-methoxyphenyl)ethenyl]-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 6-[(E)-2-(3-methoxyphenyl)ethenyl]-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carbonitrile is COc1cccc(/C=C/c2[nH]c(=S)[nH]c(=O)c2C#N)c1.
What is the InChIKey of 6-[(E)-2-(3-methoxyphenyl)ethenyl]-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carbonitrile?
The InChIKey is SHLQVLRMBLLDMG-AATRIKPKSA-N. The full InChI is InChI=1S/C14H11N3O2S/c1-19-10-4-2-3-9(7-10)5-6-12-11(8-15)13(18)17-14(20)16-12/h2-7H,1H3,(H2,16,17,18,20)/b6-5+.
What are the key properties of 6-[(E)-2-(3-methoxyphenyl)ethenyl]-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carbonitrile?
6-[(E)-2-(3-methoxyphenyl)ethenyl]-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carbonitrile has a molecular weight of 285.33 g/mol, XLogP of 2.48, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(E)-2-(3-methoxyphenyl)ethenyl]-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 134433751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).