2-[[3-(4-methylphenyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]methyl]benzonitrile

C21H15N3O2S — CID 46246394

IUPAC2-[[3-(4-methylphenyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]methyl]benzonitrile
SMILESCc1ccc(-n2c(=O)c3sccc3n(Cc3ccccc3C#N)c2=O)cc1
InChIInChI=1S/C21H15N3O2S/c1-14-6-8-17(9-7-14)24-20(25)19-18(10-11-27-19)23(21(24)26)13-16-5-3-2-4-15(16)12-22/h2-11H,13H2,1H3
InChIKeyMELKXPLJUXNIDI-UHFFFAOYSA-N
MW373.44 g/mol
LogP3.44
Rot. Bonds3

About 2-[[3-(4-methylphenyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]methyl]benzonitrile

2-[[3-(4-methylphenyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]methyl]benzonitrile (PubChem CID 46246394) has the molecular formula C21H15N3O2S and a molecular weight of 373.44 g/mol. Its IUPAC name is 2-[[3-(4-methylphenyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name2-[[3-(4-methylphenyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]methyl]benzonitrile
PubChem CID46246394
Molecular FormulaC21H15N3O2S
Molecular Weight373.44 g/mol
Exact Mass373.09
IUPAC Name2-[[3-(4-methylphenyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]methyl]benzonitrile
SMILESCc1ccc(-n2c(=O)c3sccc3n(Cc3ccccc3C#N)c2=O)cc1
InChIInChI=1S/C21H15N3O2S/c1-14-6-8-17(9-7-14)24-20(25)19-18(10-11-27-19)23(21(24)26)13-16-5-3-2-4-15(16)12-22/h2-11H,13H2,1H3
InChIKeyMELKXPLJUXNIDI-UHFFFAOYSA-N
XLogP3.44
TPSA67.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.44
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-(4-methylphenyl)-1-[(4-nitrophenyl)methyl]thieno[3,2-d]pyrimidine-2,4-dione
CID 46246393
N-[(4-methylphenyl)methyl]-2-[4-[1-[(2-methylphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]phenyl]acetamide
CID 22428354
3-(4-fluorophenyl)-1-[(4-methylphenyl)methyl]thieno[3,2-d]pyrimidine-2,4-dione
CID 22428041
3-(4-methylphenyl)-1-[(3-nitrophenyl)methyl]thieno[3,2-d]pyrimidine-2,4-dione
CID 46246392
3-phenyl-1-[[2-(trifluoromethyl)phenyl]methyl]thieno[3,2-d]pyrimidine-2,4-dione
CID 53331514
3-(3-fluorophenyl)-1-[(2-methylphenyl)methyl]thieno[3,2-d]pyrimidine-2,4-dione
CID 53331601
2-[4-[1-[(2-methylphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]phenyl]-N-phenylacetamide
CID 22428363
2-[[3-[(2-cyanophenyl)methyl]-4,5-dimethyl-2-oxoimidazol-1-yl]methyl]benzonitrile
CID 67586386
1-benzyl-3-(4-chlorophenyl)thieno[3,2-d]pyrimidine-2,4-dione
CID 53331622
1-benzyl-3-(3-methylphenyl)thieno[3,2-d]pyrimidine-2,4-dione
CID 53331547
3-(4-fluorophenyl)-1-[(2,4,6-trimethylphenyl)methyl]thieno[3,2-d]pyrimidine-2,4-dione
CID 22428059
3-(3-fluorophenyl)-1-[(2-fluorophenyl)methyl]thieno[3,2-d]pyrimidine-2,4-dione
CID 53331613

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(4-methylphenyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]methyl]benzonitrile?
The IUPAC name of 2-[[3-(4-methylphenyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]methyl]benzonitrile (CID 46246394) is 2-[[3-(4-methylphenyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]methyl]benzonitrile.
What is the SMILES notation for 2-[[3-(4-methylphenyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]methyl]benzonitrile?
The canonical SMILES for 2-[[3-(4-methylphenyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]methyl]benzonitrile is Cc1ccc(-n2c(=O)c3sccc3n(Cc3ccccc3C#N)c2=O)cc1.
What is the InChIKey of 2-[[3-(4-methylphenyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]methyl]benzonitrile?
The InChIKey is MELKXPLJUXNIDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N3O2S/c1-14-6-8-17(9-7-14)24-20(25)19-18(10-11-27-19)23(21(24)26)13-16-5-3-2-4-15(16)12-22/h2-11H,13H2,1H3.
What are the key properties of 2-[[3-(4-methylphenyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]methyl]benzonitrile?
2-[[3-(4-methylphenyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]methyl]benzonitrile has a molecular weight of 373.44 g/mol, XLogP of 3.44, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(4-methylphenyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 46246394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).