2-[(3-ethylphenyl)methylsulfanyl]-6-oxo-4-thiophen-2-yl-1H-pyrimidine-5-carbonitrile

C18H15N3OS2 — CID 137142877

IUPAC2-[(3-ethylphenyl)methylsulfanyl]-6-oxo-4-thiophen-2-yl-1H-pyrimidine-5-carbonitrile
SMILESCCc1cccc(CSc2nc(-c3cccs3)c(C#N)c(=O)[nH]2)c1
InChIInChI=1S/C18H15N3OS2/c1-2-12-5-3-6-13(9-12)11-24-18-20-16(15-7-4-8-23-15)14(10-19)17(22)21-18/h3-9H,2,11H2,1H3,(H,20,21,22)
InChIKeyNPSZUEFNECAFQD-UHFFFAOYSA-N
MW353.47 g/mol
LogP4.22
Rot. Bonds5

About 2-[(3-ethylphenyl)methylsulfanyl]-6-oxo-4-thiophen-2-yl-1H-pyrimidine-5-carbonitrile

2-[(3-ethylphenyl)methylsulfanyl]-6-oxo-4-thiophen-2-yl-1H-pyrimidine-5-carbonitrile (PubChem CID 137142877) has the molecular formula C18H15N3OS2 and a molecular weight of 353.47 g/mol. Its IUPAC name is 2-[(3-ethylphenyl)methylsulfanyl]-6-oxo-4-thiophen-2-yl-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-[(3-ethylphenyl)methylsulfanyl]-6-oxo-4-thiophen-2-yl-1H-pyrimidine-5-carbonitrile
PubChem CID137142877
Molecular FormulaC18H15N3OS2
Molecular Weight353.47 g/mol
Exact Mass353.07
IUPAC Name2-[(3-ethylphenyl)methylsulfanyl]-6-oxo-4-thiophen-2-yl-1H-pyrimidine-5-carbonitrile
SMILESCCc1cccc(CSc2nc(-c3cccs3)c(C#N)c(=O)[nH]2)c1
InChIInChI=1S/C18H15N3OS2/c1-2-12-5-3-6-13(9-12)11-24-18-20-16(15-7-4-8-23-15)14(10-19)17(22)21-18/h3-9H,2,11H2,1H3,(H,20,21,22)
InChIKeyNPSZUEFNECAFQD-UHFFFAOYSA-N
XLogP4.22
TPSA69.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 54.22
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-[(3-ethylphenyl)methylsulfanyl]-6-oxo-4-thiophen-2-yl-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 2-[(3-ethylphenyl)methylsulfanyl]-6-oxo-4-thiophen-2-yl-1H-pyrimidine-5-carbonitrile (CID 137142877) is 2-[(3-ethylphenyl)methylsulfanyl]-6-oxo-4-thiophen-2-yl-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-[(3-ethylphenyl)methylsulfanyl]-6-oxo-4-thiophen-2-yl-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 2-[(3-ethylphenyl)methylsulfanyl]-6-oxo-4-thiophen-2-yl-1H-pyrimidine-5-carbonitrile is CCc1cccc(CSc2nc(-c3cccs3)c(C#N)c(=O)[nH]2)c1.
What is the InChIKey of 2-[(3-ethylphenyl)methylsulfanyl]-6-oxo-4-thiophen-2-yl-1H-pyrimidine-5-carbonitrile?
The InChIKey is NPSZUEFNECAFQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3OS2/c1-2-12-5-3-6-13(9-12)11-24-18-20-16(15-7-4-8-23-15)14(10-19)17(22)21-18/h3-9H,2,11H2,1H3,(H,20,21,22).
What are the key properties of 2-[(3-ethylphenyl)methylsulfanyl]-6-oxo-4-thiophen-2-yl-1H-pyrimidine-5-carbonitrile?
2-[(3-ethylphenyl)methylsulfanyl]-6-oxo-4-thiophen-2-yl-1H-pyrimidine-5-carbonitrile has a molecular weight of 353.47 g/mol, XLogP of 4.22, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-ethylphenyl)methylsulfanyl]-6-oxo-4-thiophen-2-yl-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 137142877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).