1-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(2-phenylethyl)thieno[3,2-d]pyrimidine-2,4-dione

C24H20N4O3S — CID 53011891

IUPAC1-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(2-phenylethyl)thieno[3,2-d]pyrimidine-2,4-dione
SMILESCc1ccc(-c2noc(Cn3c(=O)n(CCc4ccccc4)c(=O)c4sccc43)n2)cc1
InChIInChI=1S/C24H20N4O3S/c1-16-7-9-18(10-8-16)22-25-20(31-26-22)15-28-19-12-14-32-21(19)23(29)27(24(28)30)13-11-17-5-3-2-4-6-17/h2-10,12,14H,11,13,15H2,1H3
InChIKeyGHAXXYGWUXYTKW-UHFFFAOYSA-N
MW444.52 g/mol
LogP3.87
Rot. Bonds6

About 1-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(2-phenylethyl)thieno[3,2-d]pyrimidine-2,4-dione

1-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(2-phenylethyl)thieno[3,2-d]pyrimidine-2,4-dione (PubChem CID 53011891) has the molecular formula C24H20N4O3S and a molecular weight of 444.52 g/mol. Its IUPAC name is 1-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(2-phenylethyl)thieno[3,2-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(2-phenylethyl)thieno[3,2-d]pyrimidine-2,4-dione
PubChem CID53011891
Molecular FormulaC24H20N4O3S
Molecular Weight444.52 g/mol
Exact Mass444.13
IUPAC Name1-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(2-phenylethyl)thieno[3,2-d]pyrimidine-2,4-dione
SMILESCc1ccc(-c2noc(Cn3c(=O)n(CCc4ccccc4)c(=O)c4sccc43)n2)cc1
InChIInChI=1S/C24H20N4O3S/c1-16-7-9-18(10-8-16)22-25-20(31-26-22)15-28-19-12-14-32-21(19)23(29)27(24(28)30)13-11-17-5-3-2-4-6-17/h2-10,12,14H,11,13,15H2,1H3
InChIKeyGHAXXYGWUXYTKW-UHFFFAOYSA-N
XLogP3.87
TPSA82.92 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.52
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

3-benzyl-1-[[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]thieno[3,2-d]pyrimidine-2,4-dione
CID 53131178
1-[[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(2-phenylethyl)quinazoline-2,4-dione
CID 30850214
1-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-[(3-methoxyphenyl)methyl]thieno[3,2-d]pyrimidine-2,4-dione
CID 53131135
2-[2,4-dioxo-3-(2-phenylethyl)thieno[3,2-d]pyrimidin-1-yl]acetamide
CID 6486443
1-[[3-(3-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-[(4-fluorophenyl)methyl]thieno[3,2-d]pyrimidine-2,4-dione
CID 53131132
3-(2-fluorophenyl)-1-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]thieno[3,2-d]pyrimidine-2,4-dione
CID 53131210
3-(4-chlorophenyl)-1-[[3-(4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]thieno[3,2-d]pyrimidine-2,4-dione
CID 53131141
3-ethyl-1-[(4-methylphenyl)methyl]thieno[3,2-d]pyrimidine-2,4-dione
CID 6486274
1-benzyl-3-(3-methoxypropyl)thieno[3,2-d]pyrimidine-2,4-dione
CID 6486358
3-(2-thiophen-2-ylethyl)-1-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]quinazoline-2,4-dione
CID 95916832
3-(4-ethoxyphenyl)-1-[[3-(3-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]thieno[3,2-d]pyrimidine-2,4-dione
CID 53131171
1-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(3-methoxypropyl)quinazoline-2,4-dione
CID 53100966

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(2-phenylethyl)thieno[3,2-d]pyrimidine-2,4-dione?
The IUPAC name of 1-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(2-phenylethyl)thieno[3,2-d]pyrimidine-2,4-dione (CID 53011891) is 1-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(2-phenylethyl)thieno[3,2-d]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(2-phenylethyl)thieno[3,2-d]pyrimidine-2,4-dione?
The canonical SMILES for 1-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(2-phenylethyl)thieno[3,2-d]pyrimidine-2,4-dione is Cc1ccc(-c2noc(Cn3c(=O)n(CCc4ccccc4)c(=O)c4sccc43)n2)cc1.
What is the InChIKey of 1-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(2-phenylethyl)thieno[3,2-d]pyrimidine-2,4-dione?
The InChIKey is GHAXXYGWUXYTKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N4O3S/c1-16-7-9-18(10-8-16)22-25-20(31-26-22)15-28-19-12-14-32-21(19)23(29)27(24(28)30)13-11-17-5-3-2-4-6-17/h2-10,12,14H,11,13,15H2,1H3.
What are the key properties of 1-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(2-phenylethyl)thieno[3,2-d]pyrimidine-2,4-dione?
1-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(2-phenylethyl)thieno[3,2-d]pyrimidine-2,4-dione has a molecular weight of 444.52 g/mol, XLogP of 3.87, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(2-phenylethyl)thieno[3,2-d]pyrimidine-2,4-dione is sourced from PubChem (CID 53011891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).