5-(3,4-dimethylphenyl)-3-[2-oxo-2-(4-phenylphenyl)ethyl]thieno[2,3-d]pyrimidin-4-one

C28H22N2O2S — CID 20999134

IUPAC5-(3,4-dimethylphenyl)-3-[2-oxo-2-(4-phenylphenyl)ethyl]thieno[2,3-d]pyrimidin-4-one
SMILESCc1ccc(-c2csc3ncn(CC(=O)c4ccc(-c5ccccc5)cc4)c(=O)c23)cc1C
InChIInChI=1S/C28H22N2O2S/c1-18-8-9-23(14-19(18)2)24-16-33-27-26(24)28(32)30(17-29-27)15-25(31)22-12-10-21(11-13-22)20-6-4-3-5-7-20/h3-14,16-17H,15H2,1-2H3
InChIKeyRVQVTSNWTJAWHN-UHFFFAOYSA-N
MW450.56 g/mol
LogP6.29
Rot. Bonds5

About 5-(3,4-dimethylphenyl)-3-[2-oxo-2-(4-phenylphenyl)ethyl]thieno[2,3-d]pyrimidin-4-one

5-(3,4-dimethylphenyl)-3-[2-oxo-2-(4-phenylphenyl)ethyl]thieno[2,3-d]pyrimidin-4-one (PubChem CID 20999134) has the molecular formula C28H22N2O2S and a molecular weight of 450.56 g/mol. Its IUPAC name is 5-(3,4-dimethylphenyl)-3-[2-oxo-2-(4-phenylphenyl)ethyl]thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-(3,4-dimethylphenyl)-3-[2-oxo-2-(4-phenylphenyl)ethyl]thieno[2,3-d]pyrimidin-4-one
PubChem CID20999134
Molecular FormulaC28H22N2O2S
Molecular Weight450.56 g/mol
Exact Mass450.14
IUPAC Name5-(3,4-dimethylphenyl)-3-[2-oxo-2-(4-phenylphenyl)ethyl]thieno[2,3-d]pyrimidin-4-one
SMILESCc1ccc(-c2csc3ncn(CC(=O)c4ccc(-c5ccccc5)cc4)c(=O)c23)cc1C
InChIInChI=1S/C28H22N2O2S/c1-18-8-9-23(14-19(18)2)24-16-33-27-26(24)28(32)30(17-29-27)15-25(31)22-12-10-21(11-13-22)20-6-4-3-5-7-20/h3-14,16-17H,15H2,1-2H3
InChIKeyRVQVTSNWTJAWHN-UHFFFAOYSA-N
XLogP6.29
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.56
LogP ≤ 56.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(3,4-dimethylphenyl)-3-[2-oxo-2-(4-phenylphenyl)ethyl]thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 5-(3,4-dimethylphenyl)-3-[2-oxo-2-(4-phenylphenyl)ethyl]thieno[2,3-d]pyrimidin-4-one (CID 20999134) is 5-(3,4-dimethylphenyl)-3-[2-oxo-2-(4-phenylphenyl)ethyl]thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 5-(3,4-dimethylphenyl)-3-[2-oxo-2-(4-phenylphenyl)ethyl]thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 5-(3,4-dimethylphenyl)-3-[2-oxo-2-(4-phenylphenyl)ethyl]thieno[2,3-d]pyrimidin-4-one is Cc1ccc(-c2csc3ncn(CC(=O)c4ccc(-c5ccccc5)cc4)c(=O)c23)cc1C.
What is the InChIKey of 5-(3,4-dimethylphenyl)-3-[2-oxo-2-(4-phenylphenyl)ethyl]thieno[2,3-d]pyrimidin-4-one?
The InChIKey is RVQVTSNWTJAWHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22N2O2S/c1-18-8-9-23(14-19(18)2)24-16-33-27-26(24)28(32)30(17-29-27)15-25(31)22-12-10-21(11-13-22)20-6-4-3-5-7-20/h3-14,16-17H,15H2,1-2H3.
What are the key properties of 5-(3,4-dimethylphenyl)-3-[2-oxo-2-(4-phenylphenyl)ethyl]thieno[2,3-d]pyrimidin-4-one?
5-(3,4-dimethylphenyl)-3-[2-oxo-2-(4-phenylphenyl)ethyl]thieno[2,3-d]pyrimidin-4-one has a molecular weight of 450.56 g/mol, XLogP of 6.29, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-dimethylphenyl)-3-[2-oxo-2-(4-phenylphenyl)ethyl]thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 20999134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).