3-[(2,4-dimethylphenyl)methyl]-7-phenylthieno[3,2-d]pyrimidin-4-one

C21H18N2OS — CID 30849660

IUPAC3-[(2,4-dimethylphenyl)methyl]-7-phenylthieno[3,2-d]pyrimidin-4-one
SMILESCc1ccc(Cn2cnc3c(-c4ccccc4)csc3c2=O)c(C)c1
InChIInChI=1S/C21H18N2OS/c1-14-8-9-17(15(2)10-14)11-23-13-22-19-18(12-25-20(19)21(23)24)16-6-4-3-5-7-16/h3-10,12-13H,11H2,1-2H3
InChIKeyQCYMEYADODUONE-UHFFFAOYSA-N
MW346.46 g/mol
LogP4.79
Rot. Bonds3

About 3-[(2,4-dimethylphenyl)methyl]-7-phenylthieno[3,2-d]pyrimidin-4-one

3-[(2,4-dimethylphenyl)methyl]-7-phenylthieno[3,2-d]pyrimidin-4-one (PubChem CID 30849660) has the molecular formula C21H18N2OS and a molecular weight of 346.46 g/mol. Its IUPAC name is 3-[(2,4-dimethylphenyl)methyl]-7-phenylthieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[(2,4-dimethylphenyl)methyl]-7-phenylthieno[3,2-d]pyrimidin-4-one
PubChem CID30849660
Molecular FormulaC21H18N2OS
Molecular Weight346.46 g/mol
Exact Mass346.11
IUPAC Name3-[(2,4-dimethylphenyl)methyl]-7-phenylthieno[3,2-d]pyrimidin-4-one
SMILESCc1ccc(Cn2cnc3c(-c4ccccc4)csc3c2=O)c(C)c1
InChIInChI=1S/C21H18N2OS/c1-14-8-9-17(15(2)10-14)11-23-13-22-19-18(12-25-20(19)21(23)24)16-6-4-3-5-7-16/h3-10,12-13H,11H2,1-2H3
InChIKeyQCYMEYADODUONE-UHFFFAOYSA-N
XLogP4.79
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.46
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(2,4-dimethylphenyl)methyl]-7-phenylthieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 3-[(2,4-dimethylphenyl)methyl]-7-phenylthieno[3,2-d]pyrimidin-4-one (CID 30849660) is 3-[(2,4-dimethylphenyl)methyl]-7-phenylthieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 3-[(2,4-dimethylphenyl)methyl]-7-phenylthieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 3-[(2,4-dimethylphenyl)methyl]-7-phenylthieno[3,2-d]pyrimidin-4-one is Cc1ccc(Cn2cnc3c(-c4ccccc4)csc3c2=O)c(C)c1.
What is the InChIKey of 3-[(2,4-dimethylphenyl)methyl]-7-phenylthieno[3,2-d]pyrimidin-4-one?
The InChIKey is QCYMEYADODUONE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2OS/c1-14-8-9-17(15(2)10-14)11-23-13-22-19-18(12-25-20(19)21(23)24)16-6-4-3-5-7-16/h3-10,12-13H,11H2,1-2H3.
What are the key properties of 3-[(2,4-dimethylphenyl)methyl]-7-phenylthieno[3,2-d]pyrimidin-4-one?
3-[(2,4-dimethylphenyl)methyl]-7-phenylthieno[3,2-d]pyrimidin-4-one has a molecular weight of 346.46 g/mol, XLogP of 4.79, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,4-dimethylphenyl)methyl]-7-phenylthieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 30849660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).