2-methylsulfanyl-6-oxo-4-thiophen-2-yl-1H-pyrimidine-5-carbonitrile

C10H7N3OS2 — CID 135445597

IUPAC2-methylsulfanyl-6-oxo-4-thiophen-2-yl-1H-pyrimidine-5-carbonitrile
SMILESCSc1nc(-c2cccs2)c(C#N)c(=O)[nH]1
InChIInChI=1S/C10H7N3OS2/c1-15-10-12-8(7-3-2-4-16-7)6(5-11)9(14)13-10/h2-4H,1H3,(H,12,13,14)
InChIKeyVDPMRMLCAJPWSP-UHFFFAOYSA-N
MW249.32 g/mol
LogP2.09
Rot. Bonds2

About 2-methylsulfanyl-6-oxo-4-thiophen-2-yl-1H-pyrimidine-5-carbonitrile

2-methylsulfanyl-6-oxo-4-thiophen-2-yl-1H-pyrimidine-5-carbonitrile (PubChem CID 135445597) has the molecular formula C10H7N3OS2 and a molecular weight of 249.32 g/mol. Its IUPAC name is 2-methylsulfanyl-6-oxo-4-thiophen-2-yl-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-methylsulfanyl-6-oxo-4-thiophen-2-yl-1H-pyrimidine-5-carbonitrile
PubChem CID135445597
Molecular FormulaC10H7N3OS2
Molecular Weight249.32 g/mol
Exact Mass249.00
IUPAC Name2-methylsulfanyl-6-oxo-4-thiophen-2-yl-1H-pyrimidine-5-carbonitrile
SMILESCSc1nc(-c2cccs2)c(C#N)c(=O)[nH]1
InChIInChI=1S/C10H7N3OS2/c1-15-10-12-8(7-3-2-4-16-7)6(5-11)9(14)13-10/h2-4H,1H3,(H,12,13,14)
InChIKeyVDPMRMLCAJPWSP-UHFFFAOYSA-N
XLogP2.09
TPSA69.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.32
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-methylsulfanyl-6-oxo-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 2-methylsulfanyl-6-oxo-4-thiophen-2-yl-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 2-methylsulfanyl-6-oxo-4-thiophen-2-yl-1H-pyrimidine-5-carbonitrile (CID 135445597) is 2-methylsulfanyl-6-oxo-4-thiophen-2-yl-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-methylsulfanyl-6-oxo-4-thiophen-2-yl-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 2-methylsulfanyl-6-oxo-4-thiophen-2-yl-1H-pyrimidine-5-carbonitrile is CSc1nc(-c2cccs2)c(C#N)c(=O)[nH]1.
What is the InChIKey of 2-methylsulfanyl-6-oxo-4-thiophen-2-yl-1H-pyrimidine-5-carbonitrile?
The InChIKey is VDPMRMLCAJPWSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7N3OS2/c1-15-10-12-8(7-3-2-4-16-7)6(5-11)9(14)13-10/h2-4H,1H3,(H,12,13,14).
What are the key properties of 2-methylsulfanyl-6-oxo-4-thiophen-2-yl-1H-pyrimidine-5-carbonitrile?
2-methylsulfanyl-6-oxo-4-thiophen-2-yl-1H-pyrimidine-5-carbonitrile has a molecular weight of 249.32 g/mol, XLogP of 2.09, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-6-oxo-4-thiophen-2-yl-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 135445597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).