2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-(4-methylphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile

C20H14ClN3O2S — CID 135420580

IUPAC2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-(4-methylphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESCc1ccc(-c2nc(SCC(=O)c3ccc(Cl)cc3)[nH]c(=O)c2C#N)cc1
InChIInChI=1S/C20H14ClN3O2S/c1-12-2-4-14(5-3-12)18-16(10-22)19(26)24-20(23-18)27-11-17(25)13-6-8-15(21)9-7-13/h2-9H,11H2,1H3,(H,23,24,26)
InChIKeyMEKWVWYCDOQCSS-UHFFFAOYSA-N
MW395.87 g/mol
LogP4.25
Rot. Bonds5

About 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-(4-methylphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile

2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-(4-methylphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile (PubChem CID 135420580) has the molecular formula C20H14ClN3O2S and a molecular weight of 395.87 g/mol. Its IUPAC name is 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-(4-methylphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-(4-methylphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile
PubChem CID135420580
Molecular FormulaC20H14ClN3O2S
Molecular Weight395.87 g/mol
Exact Mass395.05
IUPAC Name2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-(4-methylphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESCc1ccc(-c2nc(SCC(=O)c3ccc(Cl)cc3)[nH]c(=O)c2C#N)cc1
InChIInChI=1S/C20H14ClN3O2S/c1-12-2-4-14(5-3-12)18-16(10-22)19(26)24-20(23-18)27-11-17(25)13-6-8-15(21)9-7-13/h2-9H,11H2,1H3,(H,23,24,26)
InChIKeyMEKWVWYCDOQCSS-UHFFFAOYSA-N
XLogP4.25
TPSA86.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.87
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_pyridone_B(27)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-(4-methylphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-(4-methylphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile (CID 135420580) is 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-(4-methylphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-(4-methylphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-(4-methylphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile is Cc1ccc(-c2nc(SCC(=O)c3ccc(Cl)cc3)[nH]c(=O)c2C#N)cc1.
What is the InChIKey of 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-(4-methylphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile?
The InChIKey is MEKWVWYCDOQCSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClN3O2S/c1-12-2-4-14(5-3-12)18-16(10-22)19(26)24-20(23-18)27-11-17(25)13-6-8-15(21)9-7-13/h2-9H,11H2,1H3,(H,23,24,26).
What are the key properties of 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-(4-methylphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile?
2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-(4-methylphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile has a molecular weight of 395.87 g/mol, XLogP of 4.25, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-(4-methylphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 135420580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).