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

C12H9N3O2S2 — CID 135460554

IUPAC6-oxo-2-(2-oxopropylsulfanyl)-4-thiophen-2-yl-1H-pyrimidine-5-carbonitrile
SMILESCC(=O)CSc1nc(-c2cccs2)c(C#N)c(=O)[nH]1
InChIInChI=1S/C12H9N3O2S2/c1-7(16)6-19-12-14-10(9-3-2-4-18-9)8(5-13)11(17)15-12/h2-4H,6H2,1H3,(H,14,15,17)
InChIKeyHDOKKTADSWPMGL-UHFFFAOYSA-N
MW291.36 g/mol
LogP2.05
Rot. Bonds4

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

6-oxo-2-(2-oxopropylsulfanyl)-4-thiophen-2-yl-1H-pyrimidine-5-carbonitrile (PubChem CID 135460554) has the molecular formula C12H9N3O2S2 and a molecular weight of 291.36 g/mol. Its IUPAC name is 6-oxo-2-(2-oxopropylsulfanyl)-4-thiophen-2-yl-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name6-oxo-2-(2-oxopropylsulfanyl)-4-thiophen-2-yl-1H-pyrimidine-5-carbonitrile
PubChem CID135460554
Molecular FormulaC12H9N3O2S2
Molecular Weight291.36 g/mol
Exact Mass291.01
IUPAC Name6-oxo-2-(2-oxopropylsulfanyl)-4-thiophen-2-yl-1H-pyrimidine-5-carbonitrile
SMILESCC(=O)CSc1nc(-c2cccs2)c(C#N)c(=O)[nH]1
InChIInChI=1S/C12H9N3O2S2/c1-7(16)6-19-12-14-10(9-3-2-4-18-9)8(5-13)11(17)15-12/h2-4H,6H2,1H3,(H,14,15,17)
InChIKeyHDOKKTADSWPMGL-UHFFFAOYSA-N
XLogP2.05
TPSA86.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.36
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 6-oxo-2-(2-oxopropylsulfanyl)-4-thiophen-2-yl-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 6-oxo-2-(2-oxopropylsulfanyl)-4-thiophen-2-yl-1H-pyrimidine-5-carbonitrile (CID 135460554) is 6-oxo-2-(2-oxopropylsulfanyl)-4-thiophen-2-yl-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 6-oxo-2-(2-oxopropylsulfanyl)-4-thiophen-2-yl-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 6-oxo-2-(2-oxopropylsulfanyl)-4-thiophen-2-yl-1H-pyrimidine-5-carbonitrile is CC(=O)CSc1nc(-c2cccs2)c(C#N)c(=O)[nH]1.
What is the InChIKey of 6-oxo-2-(2-oxopropylsulfanyl)-4-thiophen-2-yl-1H-pyrimidine-5-carbonitrile?
The InChIKey is HDOKKTADSWPMGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N3O2S2/c1-7(16)6-19-12-14-10(9-3-2-4-18-9)8(5-13)11(17)15-12/h2-4H,6H2,1H3,(H,14,15,17).
What are the key properties of 6-oxo-2-(2-oxopropylsulfanyl)-4-thiophen-2-yl-1H-pyrimidine-5-carbonitrile?
6-oxo-2-(2-oxopropylsulfanyl)-4-thiophen-2-yl-1H-pyrimidine-5-carbonitrile has a molecular weight of 291.36 g/mol, XLogP of 2.05, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-oxo-2-(2-oxopropylsulfanyl)-4-thiophen-2-yl-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 135460554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).