2-(4-chlorophenyl)-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-4-one

C12H9ClN2OS — CID 135418913

IUPAC2-(4-chlorophenyl)-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-4-one
SMILESO=c1[nH]c(-c2ccc(Cl)cc2)nc2c1CSC2
InChIInChI=1S/C12H9ClN2OS/c13-8-3-1-7(2-4-8)11-14-10-6-17-5-9(10)12(16)15-11/h1-4H,5-6H2,(H,14,15,16)
InChIKeyZJBPPDRWSRJCBB-UHFFFAOYSA-N
MW264.74 g/mol
LogP2.84
Rot. Bonds1

About 2-(4-chlorophenyl)-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-4-one

2-(4-chlorophenyl)-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-4-one (PubChem CID 135418913) has the molecular formula C12H9ClN2OS and a molecular weight of 264.74 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-(4-chlorophenyl)-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-4-one
PubChem CID135418913
Molecular FormulaC12H9ClN2OS
Molecular Weight264.74 g/mol
Exact Mass264.01
IUPAC Name2-(4-chlorophenyl)-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-4-one
SMILESO=c1[nH]c(-c2ccc(Cl)cc2)nc2c1CSC2
InChIInChI=1S/C12H9ClN2OS/c13-8-3-1-7(2-4-8)11-14-10-6-17-5-9(10)12(16)15-11/h1-4H,5-6H2,(H,14,15,16)
InChIKeyZJBPPDRWSRJCBB-UHFFFAOYSA-N
XLogP2.84
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.74
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-4-one?
The IUPAC name of 2-(4-chlorophenyl)-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-4-one (CID 135418913) is 2-(4-chlorophenyl)-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 2-(4-chlorophenyl)-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-4-one?
The canonical SMILES for 2-(4-chlorophenyl)-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-4-one is O=c1[nH]c(-c2ccc(Cl)cc2)nc2c1CSC2.
What is the InChIKey of 2-(4-chlorophenyl)-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-4-one?
The InChIKey is ZJBPPDRWSRJCBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClN2OS/c13-8-3-1-7(2-4-8)11-14-10-6-17-5-9(10)12(16)15-11/h1-4H,5-6H2,(H,14,15,16).
What are the key properties of 2-(4-chlorophenyl)-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-4-one?
2-(4-chlorophenyl)-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-4-one has a molecular weight of 264.74 g/mol, XLogP of 2.84, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 135418913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).