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

C22H15ClN4O2S2 — CID 27373189

IUPAC2-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-(4-methylphenyl)thieno[3,2-d]pyrimidin-4-one
SMILESCc1ccc(-n2c(SCc3nc(-c4ccccc4Cl)no3)nc3ccsc3c2=O)cc1
InChIInChI=1S/C22H15ClN4O2S2/c1-13-6-8-14(9-7-13)27-21(28)19-17(10-11-30-19)24-22(27)31-12-18-25-20(26-29-18)15-4-2-3-5-16(15)23/h2-11H,12H2,1H3
InChIKeyOFDCMROZZIXSGF-UHFFFAOYSA-N
MW466.98 g/mol
LogP5.75
Rot. Bonds5

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

2-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-(4-methylphenyl)thieno[3,2-d]pyrimidin-4-one (PubChem CID 27373189) has the molecular formula C22H15ClN4O2S2 and a molecular weight of 466.98 g/mol. Its IUPAC name is 2-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-(4-methylphenyl)thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-(4-methylphenyl)thieno[3,2-d]pyrimidin-4-one
PubChem CID27373189
Molecular FormulaC22H15ClN4O2S2
Molecular Weight466.98 g/mol
Exact Mass466.03
IUPAC Name2-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-(4-methylphenyl)thieno[3,2-d]pyrimidin-4-one
SMILESCc1ccc(-n2c(SCc3nc(-c4ccccc4Cl)no3)nc3ccsc3c2=O)cc1
InChIInChI=1S/C22H15ClN4O2S2/c1-13-6-8-14(9-7-13)27-21(28)19-17(10-11-30-19)24-22(27)31-12-18-25-20(26-29-18)15-4-2-3-5-16(15)23/h2-11H,12H2,1H3
InChIKeyOFDCMROZZIXSGF-UHFFFAOYSA-N
XLogP5.75
TPSA73.81 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.98
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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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
5,6-dimethyl-3-phenyl-2-({[3-(2-thienyl)-1,2,4-oxadiazol-5-yl]methyl}thio)thieno[2,3-d]pyrimidin-4(3H)-one
CID 2231259
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
N-(3-phenylpropyl)-2-{[3-(phenylthio)pyrazin-2-yl]thio}acetamide
CID 30850366
2-({[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}sulfanyl)-3-phenyl-3H,4H-thieno[3,2-d]pyrimidin-4-one
CID 27373157
2-(((3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl)methyl)thio)-3-phenylthieno[3,2-d]pyrimidin-4(3H)-one
CID 27373179
3-benzyl-2-({[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}sulfanyl)-3H,4H-thieno[3,2-d]pyrimidin-4-one
CID 27373418
3-benzyl-2-(((3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl)methyl)thio)thieno[3,2-d]pyrimidin-4(3H)-one
CID 27373421
2-({[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}sulfanyl)-3-pentyl-3H,4H-thieno[3,2-d]pyrimidin-4-one
CID 27373462

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-(4-methylphenyl)thieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 2-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-(4-methylphenyl)thieno[3,2-d]pyrimidin-4-one (CID 27373189) is 2-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-(4-methylphenyl)thieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 2-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-(4-methylphenyl)thieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 2-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-(4-methylphenyl)thieno[3,2-d]pyrimidin-4-one is Cc1ccc(-n2c(SCc3nc(-c4ccccc4Cl)no3)nc3ccsc3c2=O)cc1.
What is the InChIKey of 2-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-(4-methylphenyl)thieno[3,2-d]pyrimidin-4-one?
The InChIKey is OFDCMROZZIXSGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15ClN4O2S2/c1-13-6-8-14(9-7-13)27-21(28)19-17(10-11-30-19)24-22(27)31-12-18-25-20(26-29-18)15-4-2-3-5-16(15)23/h2-11H,12H2,1H3.
What are the key properties of 2-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-(4-methylphenyl)thieno[3,2-d]pyrimidin-4-one?
2-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-(4-methylphenyl)thieno[3,2-d]pyrimidin-4-one has a molecular weight of 466.98 g/mol, XLogP of 5.75, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-(4-methylphenyl)thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 27373189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).