6-(1-benzothiophen-3-yl)-3-methyl-2-methylsulfanylpyrimidin-4-one

C14H12N2OS2 — CID 42609516

IUPAC6-(1-benzothiophen-3-yl)-3-methyl-2-methylsulfanylpyrimidin-4-one
SMILESCSc1nc(-c2csc3ccccc23)cc(=O)n1C
InChIInChI=1S/C14H12N2OS2/c1-16-13(17)7-11(15-14(16)18-2)10-8-19-12-6-4-3-5-9(10)12/h3-8H,1-2H3
InChIKeyZHRPCIOEVSHCRK-UHFFFAOYSA-N
MW288.40 g/mol
LogP3.38
Rot. Bonds2

About 6-(1-benzothiophen-3-yl)-3-methyl-2-methylsulfanylpyrimidin-4-one

6-(1-benzothiophen-3-yl)-3-methyl-2-methylsulfanylpyrimidin-4-one (PubChem CID 42609516) has the molecular formula C14H12N2OS2 and a molecular weight of 288.40 g/mol. Its IUPAC name is 6-(1-benzothiophen-3-yl)-3-methyl-2-methylsulfanylpyrimidin-4-one.

Molecular Properties

Compound Name6-(1-benzothiophen-3-yl)-3-methyl-2-methylsulfanylpyrimidin-4-one
PubChem CID42609516
Molecular FormulaC14H12N2OS2
Molecular Weight288.40 g/mol
Exact Mass288.04
IUPAC Name6-(1-benzothiophen-3-yl)-3-methyl-2-methylsulfanylpyrimidin-4-one
SMILESCSc1nc(-c2csc3ccccc23)cc(=O)n1C
InChIInChI=1S/C14H12N2OS2/c1-16-13(17)7-11(15-14(16)18-2)10-8-19-12-6-4-3-5-9(10)12/h3-8H,1-2H3
InChIKeyZHRPCIOEVSHCRK-UHFFFAOYSA-N
XLogP3.38
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.40
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(1-benzothiophen-3-yl)-3-methyl-2-methylsulfanylpyrimidin-4-one?
The IUPAC name of 6-(1-benzothiophen-3-yl)-3-methyl-2-methylsulfanylpyrimidin-4-one (CID 42609516) is 6-(1-benzothiophen-3-yl)-3-methyl-2-methylsulfanylpyrimidin-4-one.
What is the SMILES notation for 6-(1-benzothiophen-3-yl)-3-methyl-2-methylsulfanylpyrimidin-4-one?
The canonical SMILES for 6-(1-benzothiophen-3-yl)-3-methyl-2-methylsulfanylpyrimidin-4-one is CSc1nc(-c2csc3ccccc23)cc(=O)n1C.
What is the InChIKey of 6-(1-benzothiophen-3-yl)-3-methyl-2-methylsulfanylpyrimidin-4-one?
The InChIKey is ZHRPCIOEVSHCRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2OS2/c1-16-13(17)7-11(15-14(16)18-2)10-8-19-12-6-4-3-5-9(10)12/h3-8H,1-2H3.
What are the key properties of 6-(1-benzothiophen-3-yl)-3-methyl-2-methylsulfanylpyrimidin-4-one?
6-(1-benzothiophen-3-yl)-3-methyl-2-methylsulfanylpyrimidin-4-one has a molecular weight of 288.40 g/mol, XLogP of 3.38, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-benzothiophen-3-yl)-3-methyl-2-methylsulfanylpyrimidin-4-one is sourced from PubChem (CID 42609516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).