1-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(3-methylphenyl)-4a,7a-dihydrothieno[3,2-d]pyrimidine-2,4-dione

C22H17ClN4O3S — CID 75271475

IUPAC1-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(3-methylphenyl)-4a,7a-dihydrothieno[3,2-d]pyrimidine-2,4-dione
SMILESCc1cccc(N2C(=O)C3SC=CC3N(Cc3nc(-c4ccccc4Cl)no3)C2=O)c1
InChIInChI=1S/C22H17ClN4O3S/c1-13-5-4-6-14(11-13)27-21(28)19-17(9-10-31-19)26(22(27)29)12-18-24-20(25-30-18)15-7-2-3-8-16(15)23/h2-11,17,19H,12H2,1H3
InChIKeyQHRWQZNEKTYYDS-UHFFFAOYSA-N
MW452.92 g/mol
LogP4.66
Rot. Bonds4

About 1-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(3-methylphenyl)-4a,7a-dihydrothieno[3,2-d]pyrimidine-2,4-dione

1-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(3-methylphenyl)-4a,7a-dihydrothieno[3,2-d]pyrimidine-2,4-dione (PubChem CID 75271475) has the molecular formula C22H17ClN4O3S and a molecular weight of 452.92 g/mol. Its IUPAC name is 1-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(3-methylphenyl)-4a,7a-dihydrothieno[3,2-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(3-methylphenyl)-4a,7a-dihydrothieno[3,2-d]pyrimidine-2,4-dione
PubChem CID75271475
Molecular FormulaC22H17ClN4O3S
Molecular Weight452.92 g/mol
Exact Mass452.07
IUPAC Name1-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(3-methylphenyl)-4a,7a-dihydrothieno[3,2-d]pyrimidine-2,4-dione
SMILESCc1cccc(N2C(=O)C3SC=CC3N(Cc3nc(-c4ccccc4Cl)no3)C2=O)c1
InChIInChI=1S/C22H17ClN4O3S/c1-13-5-4-6-14(11-13)27-21(28)19-17(9-10-31-19)26(22(27)29)12-18-24-20(25-30-18)15-7-2-3-8-16(15)23/h2-11,17,19H,12H2,1H3
InChIKeyQHRWQZNEKTYYDS-UHFFFAOYSA-N
XLogP4.66
TPSA79.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.92
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(3-methylphenyl)-4a,7a-dihydrothieno[3,2-d]pyrimidine-2,4-dione with MolForge

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Related Compounds

1-[[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(4-fluorophenyl)-4a,7a-dihydrothieno[3,2-d]pyrimidine-2,4-dione
CID 75271443
1-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-phenyl-4a,7a-dihydrothieno[3,2-d]pyrimidine-2,4-dione
CID 75271545
3-benzyl-1-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-4a,7a-dihydrothieno[3,2-d]pyrimidine-2,4-dione
CID 75271360
(3aS,6aR)-3-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-(3,4-dimethylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 98256967
(3aS,6aR)-3-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-(3-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 98257096
2-[3-(3-chlorophenyl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]-N-(2,4,6-trimethylphenyl)acetamide
CID 75285168
N-[2-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-methylbenzamide
CID 110323931
(3aS,6aS)-3-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-(3,5-dimethoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 98185993
3-(2-chlorophenyl)-5-[(2,4-dimethylphenyl)sulfonylmethyl]-1,2,4-oxadiazole
CID 30849069
2-[3-(3-chlorophenyl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]-N-(3,4-dimethylphenyl)acetamide
CID 75285231
3-(2-chlorophenyl)-5-[(4-propan-2-ylpiperidin-1-yl)methyl]-1,2,4-oxadiazole
CID 137458185
2-(2-chlorophenyl)-5-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrazolo[1,5-d][1,2,4]triazin-4-one
CID 53131113

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(3-methylphenyl)-4a,7a-dihydrothieno[3,2-d]pyrimidine-2,4-dione?
The IUPAC name of 1-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(3-methylphenyl)-4a,7a-dihydrothieno[3,2-d]pyrimidine-2,4-dione (CID 75271475) is 1-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(3-methylphenyl)-4a,7a-dihydrothieno[3,2-d]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(3-methylphenyl)-4a,7a-dihydrothieno[3,2-d]pyrimidine-2,4-dione?
The canonical SMILES for 1-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(3-methylphenyl)-4a,7a-dihydrothieno[3,2-d]pyrimidine-2,4-dione is Cc1cccc(N2C(=O)C3SC=CC3N(Cc3nc(-c4ccccc4Cl)no3)C2=O)c1.
What is the InChIKey of 1-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(3-methylphenyl)-4a,7a-dihydrothieno[3,2-d]pyrimidine-2,4-dione?
The InChIKey is QHRWQZNEKTYYDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClN4O3S/c1-13-5-4-6-14(11-13)27-21(28)19-17(9-10-31-19)26(22(27)29)12-18-24-20(25-30-18)15-7-2-3-8-16(15)23/h2-11,17,19H,12H2,1H3.
What are the key properties of 1-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(3-methylphenyl)-4a,7a-dihydrothieno[3,2-d]pyrimidine-2,4-dione?
1-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(3-methylphenyl)-4a,7a-dihydrothieno[3,2-d]pyrimidine-2,4-dione has a molecular weight of 452.92 g/mol, XLogP of 4.66, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(3-methylphenyl)-4a,7a-dihydrothieno[3,2-d]pyrimidine-2,4-dione is sourced from PubChem (CID 75271475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).