5-(2-chlorophenyl)-2-methyl-3H-thieno[2,3-d]pyrimidin-4-one

C13H9ClN2OS — CID 47007159

IUPAC5-(2-chlorophenyl)-2-methyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1nc2scc(-c3ccccc3Cl)c2c(=O)[nH]1
InChIInChI=1S/C13H9ClN2OS/c1-7-15-12(17)11-9(6-18-13(11)16-7)8-4-2-3-5-10(8)14/h2-6H,1H3,(H,15,16,17)
InChIKeyLAOUEGFZRXQPHC-UHFFFAOYSA-N
MW276.75 g/mol
LogP3.61
Rot. Bonds1

About 5-(2-chlorophenyl)-2-methyl-3H-thieno[2,3-d]pyrimidin-4-one

5-(2-chlorophenyl)-2-methyl-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 47007159) has the molecular formula C13H9ClN2OS and a molecular weight of 276.75 g/mol. Its IUPAC name is 5-(2-chlorophenyl)-2-methyl-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-(2-chlorophenyl)-2-methyl-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID47007159
Molecular FormulaC13H9ClN2OS
Molecular Weight276.75 g/mol
Exact Mass276.01
IUPAC Name5-(2-chlorophenyl)-2-methyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1nc2scc(-c3ccccc3Cl)c2c(=O)[nH]1
InChIInChI=1S/C13H9ClN2OS/c1-7-15-12(17)11-9(6-18-13(11)16-7)8-4-2-3-5-10(8)14/h2-6H,1H3,(H,15,16,17)
InChIKeyLAOUEGFZRXQPHC-UHFFFAOYSA-N
XLogP3.61
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.75
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(2-chlorophenyl)-2-methyl-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 5-(2-chlorophenyl)-2-methyl-3H-thieno[2,3-d]pyrimidin-4-one (CID 47007159) is 5-(2-chlorophenyl)-2-methyl-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 5-(2-chlorophenyl)-2-methyl-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 5-(2-chlorophenyl)-2-methyl-3H-thieno[2,3-d]pyrimidin-4-one is Cc1nc2scc(-c3ccccc3Cl)c2c(=O)[nH]1.
What is the InChIKey of 5-(2-chlorophenyl)-2-methyl-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is LAOUEGFZRXQPHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClN2OS/c1-7-15-12(17)11-9(6-18-13(11)16-7)8-4-2-3-5-10(8)14/h2-6H,1H3,(H,15,16,17).
What are the key properties of 5-(2-chlorophenyl)-2-methyl-3H-thieno[2,3-d]pyrimidin-4-one?
5-(2-chlorophenyl)-2-methyl-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 276.75 g/mol, XLogP of 3.61, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chlorophenyl)-2-methyl-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 47007159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).