6-(4-methoxy-3-thiophen-2-ylphenyl)-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carbonitrile

C16H11N3O2S2 — CID 87914923

IUPAC6-(4-methoxy-3-thiophen-2-ylphenyl)-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carbonitrile
SMILESCOc1ccc(-c2[nH]c(=S)[nH]c(=O)c2C#N)cc1-c1cccs1
InChIInChI=1S/C16H11N3O2S2/c1-21-12-5-4-9(7-10(12)13-3-2-6-23-13)14-11(8-17)15(20)19-16(22)18-14/h2-7H,1H3,(H2,18,19,20,22)
InChIKeyLKBKZKWFJAQPEL-UHFFFAOYSA-N
MW341.42 g/mol
LogP3.71
Rot. Bonds3

About 6-(4-methoxy-3-thiophen-2-ylphenyl)-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carbonitrile

6-(4-methoxy-3-thiophen-2-ylphenyl)-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carbonitrile (PubChem CID 87914923) has the molecular formula C16H11N3O2S2 and a molecular weight of 341.42 g/mol. Its IUPAC name is 6-(4-methoxy-3-thiophen-2-ylphenyl)-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name6-(4-methoxy-3-thiophen-2-ylphenyl)-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carbonitrile
PubChem CID87914923
Molecular FormulaC16H11N3O2S2
Molecular Weight341.42 g/mol
Exact Mass341.03
IUPAC Name6-(4-methoxy-3-thiophen-2-ylphenyl)-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carbonitrile
SMILESCOc1ccc(-c2[nH]c(=S)[nH]c(=O)c2C#N)cc1-c1cccs1
InChIInChI=1S/C16H11N3O2S2/c1-21-12-5-4-9(7-10(12)13-3-2-6-23-13)14-11(8-17)15(20)19-16(22)18-14/h2-7H,1H3,(H2,18,19,20,22)
InChIKeyLKBKZKWFJAQPEL-UHFFFAOYSA-N
XLogP3.71
TPSA81.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.42
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 6-(4-methoxy-3-thiophen-2-ylphenyl)-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-(4-methoxy-3-thiophen-2-ylphenyl)-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 6-(4-methoxy-3-thiophen-2-ylphenyl)-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carbonitrile (CID 87914923) is 6-(4-methoxy-3-thiophen-2-ylphenyl)-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 6-(4-methoxy-3-thiophen-2-ylphenyl)-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 6-(4-methoxy-3-thiophen-2-ylphenyl)-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carbonitrile is COc1ccc(-c2[nH]c(=S)[nH]c(=O)c2C#N)cc1-c1cccs1.
What is the InChIKey of 6-(4-methoxy-3-thiophen-2-ylphenyl)-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carbonitrile?
The InChIKey is LKBKZKWFJAQPEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11N3O2S2/c1-21-12-5-4-9(7-10(12)13-3-2-6-23-13)14-11(8-17)15(20)19-16(22)18-14/h2-7H,1H3,(H2,18,19,20,22).
What are the key properties of 6-(4-methoxy-3-thiophen-2-ylphenyl)-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carbonitrile?
6-(4-methoxy-3-thiophen-2-ylphenyl)-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carbonitrile has a molecular weight of 341.42 g/mol, XLogP of 3.71, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-methoxy-3-thiophen-2-ylphenyl)-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 87914923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).