3-methyl-2-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-6-phenylthieno[3,2-d]pyrimidin-4-one

C23H18N4O2S2 — CID 30850364

IUPAC3-methyl-2-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-6-phenylthieno[3,2-d]pyrimidin-4-one
SMILESCc1ccc(-c2noc(CSc3nc4cc(-c5ccccc5)sc4c(=O)n3C)n2)cc1
InChIInChI=1S/C23H18N4O2S2/c1-14-8-10-16(11-9-14)21-25-19(29-26-21)13-30-23-24-17-12-18(15-6-4-3-5-7-15)31-20(17)22(28)27(23)2/h3-12H,13H2,1-2H3
InChIKeyWCLZAWDMDPYXJH-UHFFFAOYSA-N
MW446.56 g/mol
LogP5.31
Rot. Bonds5

About 3-methyl-2-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-6-phenylthieno[3,2-d]pyrimidin-4-one

3-methyl-2-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-6-phenylthieno[3,2-d]pyrimidin-4-one (PubChem CID 30850364) has the molecular formula C23H18N4O2S2 and a molecular weight of 446.56 g/mol. Its IUPAC name is 3-methyl-2-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-6-phenylthieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-methyl-2-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-6-phenylthieno[3,2-d]pyrimidin-4-one
PubChem CID30850364
Molecular FormulaC23H18N4O2S2
Molecular Weight446.56 g/mol
Exact Mass446.09
IUPAC Name3-methyl-2-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-6-phenylthieno[3,2-d]pyrimidin-4-one
SMILESCc1ccc(-c2noc(CSc3nc4cc(-c5ccccc5)sc4c(=O)n3C)n2)cc1
InChIInChI=1S/C23H18N4O2S2/c1-14-8-10-16(11-9-14)21-25-19(29-26-21)13-30-23-24-17-12-18(15-6-4-3-5-7-15)31-20(17)22(28)27(23)2/h3-12H,13H2,1-2H3
InChIKeyWCLZAWDMDPYXJH-UHFFFAOYSA-N
XLogP5.31
TPSA73.81 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.56
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

3-methyl-2-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-6-phenylthieno[3,2-d]pyrimidin-4-one
CID 30850370
2-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-methyl-6-phenylthieno[3,2-d]pyrimidin-4-one
CID 30850366
3-methyl-6-phenyl-2-[[3-(4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]thieno[3,2-d]pyrimidin-4-one
CID 46384828
3-methyl-2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]thieno[3,2-d]pyrimidin-4-one
CID 17426145
3-methyl-2-[(2-methylphenyl)methylsulfanyl]-6-phenylthieno[3,2-d]pyrimidin-4-one
CID 46384815
2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-methylquinazolin-4-one
CID 18193539
2-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3,6-dimethylquinazolin-4-one
CID 86997511
7-methyl-6-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-[1,3]dioxolo[4,5-g]quinazolin-8-one
CID 45498677
2-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-methylquinazolin-4-one
CID 18192132
3,5,6-trimethyl-2-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]thieno[2,3-d]pyrimidin-4-one
CID 37058747
3-butyl-2-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]quinazolin-4-one
CID 16535474
3-methyl-2-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]thieno[3,2-d]pyrimidin-4-one
CID 33345743

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-6-phenylthieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 3-methyl-2-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-6-phenylthieno[3,2-d]pyrimidin-4-one (CID 30850364) is 3-methyl-2-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-6-phenylthieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 3-methyl-2-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-6-phenylthieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 3-methyl-2-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-6-phenylthieno[3,2-d]pyrimidin-4-one is Cc1ccc(-c2noc(CSc3nc4cc(-c5ccccc5)sc4c(=O)n3C)n2)cc1.
What is the InChIKey of 3-methyl-2-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-6-phenylthieno[3,2-d]pyrimidin-4-one?
The InChIKey is WCLZAWDMDPYXJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N4O2S2/c1-14-8-10-16(11-9-14)21-25-19(29-26-21)13-30-23-24-17-12-18(15-6-4-3-5-7-15)31-20(17)22(28)27(23)2/h3-12H,13H2,1-2H3.
What are the key properties of 3-methyl-2-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-6-phenylthieno[3,2-d]pyrimidin-4-one?
3-methyl-2-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-6-phenylthieno[3,2-d]pyrimidin-4-one has a molecular weight of 446.56 g/mol, XLogP of 5.31, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-6-phenylthieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 30850364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).