2-benzylsulfanyl-4-(4-chlorophenyl)-1-ethyl-6-oxopyrimidine-5-carbonitrile

C20H16ClN3OS — CID 71718335

IUPAC2-benzylsulfanyl-4-(4-chlorophenyl)-1-ethyl-6-oxopyrimidine-5-carbonitrile
SMILESCCn1c(SCc2ccccc2)nc(-c2ccc(Cl)cc2)c(C#N)c1=O
InChIInChI=1S/C20H16ClN3OS/c1-2-24-19(25)17(12-22)18(15-8-10-16(21)11-9-15)23-20(24)26-13-14-6-4-3-5-7-14/h3-11H,2,13H2,1H3
InChIKeyRFRDXDIKKOODIZ-UHFFFAOYSA-N
MW381.89 g/mol
LogP4.75
Rot. Bonds5

About 2-benzylsulfanyl-4-(4-chlorophenyl)-1-ethyl-6-oxopyrimidine-5-carbonitrile

2-benzylsulfanyl-4-(4-chlorophenyl)-1-ethyl-6-oxopyrimidine-5-carbonitrile (PubChem CID 71718335) has the molecular formula C20H16ClN3OS and a molecular weight of 381.89 g/mol. Its IUPAC name is 2-benzylsulfanyl-4-(4-chlorophenyl)-1-ethyl-6-oxopyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-benzylsulfanyl-4-(4-chlorophenyl)-1-ethyl-6-oxopyrimidine-5-carbonitrile
PubChem CID71718335
Molecular FormulaC20H16ClN3OS
Molecular Weight381.89 g/mol
Exact Mass381.07
IUPAC Name2-benzylsulfanyl-4-(4-chlorophenyl)-1-ethyl-6-oxopyrimidine-5-carbonitrile
SMILESCCn1c(SCc2ccccc2)nc(-c2ccc(Cl)cc2)c(C#N)c1=O
InChIInChI=1S/C20H16ClN3OS/c1-2-24-19(25)17(12-22)18(15-8-10-16(21)11-9-15)23-20(24)26-13-14-6-4-3-5-7-14/h3-11H,2,13H2,1H3
InChIKeyRFRDXDIKKOODIZ-UHFFFAOYSA-N
XLogP4.75
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.89
LogP ≤ 54.75
H-Bond Donors ≤ 50
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-benzylsulfanyl-4-(4-chlorophenyl)-1-ethyl-6-oxopyrimidine-5-carbonitrile?
The IUPAC name of 2-benzylsulfanyl-4-(4-chlorophenyl)-1-ethyl-6-oxopyrimidine-5-carbonitrile (CID 71718335) is 2-benzylsulfanyl-4-(4-chlorophenyl)-1-ethyl-6-oxopyrimidine-5-carbonitrile.
What is the SMILES notation for 2-benzylsulfanyl-4-(4-chlorophenyl)-1-ethyl-6-oxopyrimidine-5-carbonitrile?
The canonical SMILES for 2-benzylsulfanyl-4-(4-chlorophenyl)-1-ethyl-6-oxopyrimidine-5-carbonitrile is CCn1c(SCc2ccccc2)nc(-c2ccc(Cl)cc2)c(C#N)c1=O.
What is the InChIKey of 2-benzylsulfanyl-4-(4-chlorophenyl)-1-ethyl-6-oxopyrimidine-5-carbonitrile?
The InChIKey is RFRDXDIKKOODIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClN3OS/c1-2-24-19(25)17(12-22)18(15-8-10-16(21)11-9-15)23-20(24)26-13-14-6-4-3-5-7-14/h3-11H,2,13H2,1H3.
What are the key properties of 2-benzylsulfanyl-4-(4-chlorophenyl)-1-ethyl-6-oxopyrimidine-5-carbonitrile?
2-benzylsulfanyl-4-(4-chlorophenyl)-1-ethyl-6-oxopyrimidine-5-carbonitrile has a molecular weight of 381.89 g/mol, XLogP of 4.75, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-4-(4-chlorophenyl)-1-ethyl-6-oxopyrimidine-5-carbonitrile is sourced from PubChem (CID 71718335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).