3-benzyl-2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]thieno[3,2-d]pyrimidin-4-one

C22H15ClN4O2S2 — CID 27373421

IUPAC3-benzyl-2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]thieno[3,2-d]pyrimidin-4-one
SMILESO=c1c2sccc2nc(SCc2nc(-c3ccc(Cl)cc3)no2)n1Cc1ccccc1
InChIInChI=1S/C22H15ClN4O2S2/c23-16-8-6-15(7-9-16)20-25-18(29-26-20)13-31-22-24-17-10-11-30-19(17)21(28)27(22)12-14-4-2-1-3-5-14/h1-11H,12-13H2
InChIKeyGKEAWQCMFXSDTF-UHFFFAOYSA-N
MW466.98 g/mol
LogP5.50
Rot. Bonds6

About 3-benzyl-2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]thieno[3,2-d]pyrimidin-4-one

3-benzyl-2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]thieno[3,2-d]pyrimidin-4-one (PubChem CID 27373421) has the molecular formula C22H15ClN4O2S2 and a molecular weight of 466.98 g/mol. Its IUPAC name is 3-benzyl-2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-benzyl-2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]thieno[3,2-d]pyrimidin-4-one
PubChem CID27373421
Molecular FormulaC22H15ClN4O2S2
Molecular Weight466.98 g/mol
Exact Mass466.03
IUPAC Name3-benzyl-2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]thieno[3,2-d]pyrimidin-4-one
SMILESO=c1c2sccc2nc(SCc2nc(-c3ccc(Cl)cc3)no2)n1Cc1ccccc1
InChIInChI=1S/C22H15ClN4O2S2/c23-16-8-6-15(7-9-16)20-25-18(29-26-20)13-31-22-24-17-10-11-30-19(17)21(28)27(22)12-14-4-2-1-3-5-14/h1-11H,12-13H2
InChIKeyGKEAWQCMFXSDTF-UHFFFAOYSA-N
XLogP5.50
TPSA73.81 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.98
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 3-benzyl-2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]thieno[3,2-d]pyrimidin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5,6-dimethyl-3-phenyl-2-{[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]thio}thieno[2,3-d]pyrimidin-4(3H)-one
CID 2200376
2-({[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl}sulfanyl)-3-methyl-3H,4H-thieno[3,2-d]pyrimidin-4-one
CID 16234458
3-phenyl-2-[({3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}methyl)sulfanyl]-3H,4H-thieno[3,2-d]pyrimidin-4-one
CID 27373183
2-(((3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl)methyl)thio)-3-(p-tolyl)thieno[3,2-d]pyrimidin-4(3H)-one
CID 27373203
2-(((3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl)methyl)thio)-3-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4(3H)-one
CID 27373272
2-(((3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl)methyl)thio)-3-isopentylthieno[3,2-d]pyrimidin-4(3H)-one
CID 27373605
3-(3-methylbutyl)-2-[({3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}methyl)sulfanyl]-3H,4H-thieno[3,2-d]pyrimidin-4-one
CID 27373606
2-({[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl}sulfanyl)-3-(2-methoxyethyl)-3H,4H-thieno[3,2-d]pyrimidin-4-one
CID 27373608
3-(2-methoxyethyl)-2-[({3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}methyl)sulfanyl]-3H,4H-thieno[3,2-d]pyrimidin-4-one
CID 27373609
3-cyclopropyl-2-[({3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}methyl)sulfanyl]-3H,4H-thieno[3,2-d]pyrimidin-4-one
CID 27375034
2-(((3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl)methyl)thio)-3-(thiophen-2-ylmethyl)quinazolin-4(3H)-one
CID 27567872
3-(4-fluorobenzyl)-2-(((3-(thiophen-2-yl)-1,2,4-oxadiazol-5-yl)methyl)thio)quinazolin-4(3H)-one
CID 27567876

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]thieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 3-benzyl-2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]thieno[3,2-d]pyrimidin-4-one (CID 27373421) is 3-benzyl-2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]thieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 3-benzyl-2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]thieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 3-benzyl-2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]thieno[3,2-d]pyrimidin-4-one is O=c1c2sccc2nc(SCc2nc(-c3ccc(Cl)cc3)no2)n1Cc1ccccc1.
What is the InChIKey of 3-benzyl-2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]thieno[3,2-d]pyrimidin-4-one?
The InChIKey is GKEAWQCMFXSDTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15ClN4O2S2/c23-16-8-6-15(7-9-16)20-25-18(29-26-20)13-31-22-24-17-10-11-30-19(17)21(28)27(22)12-14-4-2-1-3-5-14/h1-11H,12-13H2.
What are the key properties of 3-benzyl-2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]thieno[3,2-d]pyrimidin-4-one?
3-benzyl-2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]thieno[3,2-d]pyrimidin-4-one has a molecular weight of 466.98 g/mol, XLogP of 5.50, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 27373421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).