3-[2-(3,4-dimethylphenyl)-2-oxoethyl]-6-phenylthieno[2,3-d]pyrimidin-4-one

C22H18N2O2S — CID 27238858

IUPAC3-[2-(3,4-dimethylphenyl)-2-oxoethyl]-6-phenylthieno[2,3-d]pyrimidin-4-one
SMILESCc1ccc(C(=O)Cn2cnc3sc(-c4ccccc4)cc3c2=O)cc1C
InChIInChI=1S/C22H18N2O2S/c1-14-8-9-17(10-15(14)2)19(25)12-24-13-23-21-18(22(24)26)11-20(27-21)16-6-4-3-5-7-16/h3-11,13H,12H2,1-2H3
InChIKeyNJXDEJAOFCZISU-UHFFFAOYSA-N
MW374.47 g/mol
LogP4.62
Rot. Bonds4

About 3-[2-(3,4-dimethylphenyl)-2-oxoethyl]-6-phenylthieno[2,3-d]pyrimidin-4-one

3-[2-(3,4-dimethylphenyl)-2-oxoethyl]-6-phenylthieno[2,3-d]pyrimidin-4-one (PubChem CID 27238858) has the molecular formula C22H18N2O2S and a molecular weight of 374.47 g/mol. Its IUPAC name is 3-[2-(3,4-dimethylphenyl)-2-oxoethyl]-6-phenylthieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[2-(3,4-dimethylphenyl)-2-oxoethyl]-6-phenylthieno[2,3-d]pyrimidin-4-one
PubChem CID27238858
Molecular FormulaC22H18N2O2S
Molecular Weight374.47 g/mol
Exact Mass374.11
IUPAC Name3-[2-(3,4-dimethylphenyl)-2-oxoethyl]-6-phenylthieno[2,3-d]pyrimidin-4-one
SMILESCc1ccc(C(=O)Cn2cnc3sc(-c4ccccc4)cc3c2=O)cc1C
InChIInChI=1S/C22H18N2O2S/c1-14-8-9-17(10-15(14)2)19(25)12-24-13-23-21-18(22(24)26)11-20(27-21)16-6-4-3-5-7-16/h3-11,13H,12H2,1-2H3
InChIKeyNJXDEJAOFCZISU-UHFFFAOYSA-N
XLogP4.62
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.47
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-[2-(4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)acetyl]phenyl]propanamide
CID 7630229
3-[2-(1-adamantyl)-2-oxoethyl]-6-phenylthieno[2,3-d]pyrimidin-4-one
CID 7886214
3-[2-(3,4-dimethylphenyl)-2-oxoethyl]quinazolin-4-one
CID 932622
2-(4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)-N-(2-phenylethyl)acetamide
CID 1193249
6-ethyl-3-[2-oxo-2-(4-phenylphenyl)ethyl]thieno[2,3-d]pyrimidin-4-one
CID 9145858
6-amino-1,3-dimethyl-5-[2-(4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)acetyl]pyrimidine-2,4-dione
CID 24584592
3-[2-(1-benzofuran-2-yl)-2-oxoethyl]-6-phenylthieno[2,3-d]pyrimidin-4-one
CID 1412322
2-(4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)-N-(1-phenylethyl)acetamide
CID 4117193
butyl 2-(4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)acetate
CID 7671833
3-[(5-acetyl-2-methoxyphenyl)methyl]-6-phenylthieno[2,3-d]pyrimidin-4-one
CID 7886220
5-(3,4-dimethylphenyl)-3-[2-oxo-2-(4-phenylphenyl)ethyl]thieno[2,3-d]pyrimidin-4-one
CID 20999134
N-cyclopentyl-2-(4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide
CID 7630192

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3,4-dimethylphenyl)-2-oxoethyl]-6-phenylthieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-[2-(3,4-dimethylphenyl)-2-oxoethyl]-6-phenylthieno[2,3-d]pyrimidin-4-one (CID 27238858) is 3-[2-(3,4-dimethylphenyl)-2-oxoethyl]-6-phenylthieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-[2-(3,4-dimethylphenyl)-2-oxoethyl]-6-phenylthieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-[2-(3,4-dimethylphenyl)-2-oxoethyl]-6-phenylthieno[2,3-d]pyrimidin-4-one is Cc1ccc(C(=O)Cn2cnc3sc(-c4ccccc4)cc3c2=O)cc1C.
What is the InChIKey of 3-[2-(3,4-dimethylphenyl)-2-oxoethyl]-6-phenylthieno[2,3-d]pyrimidin-4-one?
The InChIKey is NJXDEJAOFCZISU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2O2S/c1-14-8-9-17(10-15(14)2)19(25)12-24-13-23-21-18(22(24)26)11-20(27-21)16-6-4-3-5-7-16/h3-11,13H,12H2,1-2H3.
What are the key properties of 3-[2-(3,4-dimethylphenyl)-2-oxoethyl]-6-phenylthieno[2,3-d]pyrimidin-4-one?
3-[2-(3,4-dimethylphenyl)-2-oxoethyl]-6-phenylthieno[2,3-d]pyrimidin-4-one has a molecular weight of 374.47 g/mol, XLogP of 4.62, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3,4-dimethylphenyl)-2-oxoethyl]-6-phenylthieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 27238858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).