6-oxo-2-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-4-thiophen-2-yl-1H-pyrimidine-5-carbonitrile

C15H9N3O2S3 — CID 135510992

IUPAC6-oxo-2-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-4-thiophen-2-yl-1H-pyrimidine-5-carbonitrile
SMILESN#Cc1c(-c2cccs2)nc(SCC(=O)c2cccs2)[nH]c1=O
InChIInChI=1S/C15H9N3O2S3/c16-7-9-13(12-4-2-6-22-12)17-15(18-14(9)20)23-8-10(19)11-3-1-5-21-11/h1-6H,8H2,(H,17,18,20)
InChIKeyROLRTMFEEBDCDD-UHFFFAOYSA-N
MW359.46 g/mol
LogP3.41
Rot. Bonds5

About 6-oxo-2-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-4-thiophen-2-yl-1H-pyrimidine-5-carbonitrile

6-oxo-2-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-4-thiophen-2-yl-1H-pyrimidine-5-carbonitrile (PubChem CID 135510992) has the molecular formula C15H9N3O2S3 and a molecular weight of 359.46 g/mol. Its IUPAC name is 6-oxo-2-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-4-thiophen-2-yl-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name6-oxo-2-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-4-thiophen-2-yl-1H-pyrimidine-5-carbonitrile
PubChem CID135510992
Molecular FormulaC15H9N3O2S3
Molecular Weight359.46 g/mol
Exact Mass358.99
IUPAC Name6-oxo-2-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-4-thiophen-2-yl-1H-pyrimidine-5-carbonitrile
SMILESN#Cc1c(-c2cccs2)nc(SCC(=O)c2cccs2)[nH]c1=O
InChIInChI=1S/C15H9N3O2S3/c16-7-9-13(12-4-2-6-22-12)17-15(18-14(9)20)23-8-10(19)11-3-1-5-21-11/h1-6H,8H2,(H,17,18,20)
InChIKeyROLRTMFEEBDCDD-UHFFFAOYSA-N
XLogP3.41
TPSA86.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.46
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 6-oxo-2-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-4-thiophen-2-yl-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-oxo-2-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-4-thiophen-2-yl-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 6-oxo-2-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-4-thiophen-2-yl-1H-pyrimidine-5-carbonitrile (CID 135510992) is 6-oxo-2-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-4-thiophen-2-yl-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 6-oxo-2-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-4-thiophen-2-yl-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 6-oxo-2-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-4-thiophen-2-yl-1H-pyrimidine-5-carbonitrile is N#Cc1c(-c2cccs2)nc(SCC(=O)c2cccs2)[nH]c1=O.
What is the InChIKey of 6-oxo-2-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-4-thiophen-2-yl-1H-pyrimidine-5-carbonitrile?
The InChIKey is ROLRTMFEEBDCDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9N3O2S3/c16-7-9-13(12-4-2-6-22-12)17-15(18-14(9)20)23-8-10(19)11-3-1-5-21-11/h1-6H,8H2,(H,17,18,20).
What are the key properties of 6-oxo-2-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-4-thiophen-2-yl-1H-pyrimidine-5-carbonitrile?
6-oxo-2-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-4-thiophen-2-yl-1H-pyrimidine-5-carbonitrile has a molecular weight of 359.46 g/mol, XLogP of 3.41, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-oxo-2-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-4-thiophen-2-yl-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 135510992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).