2-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-methyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one

C22H18N4O4S3 — CID 55392581

IUPAC2-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-methyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one
SMILESCOc1ccc(-c2noc(CSc3nc4scc(-c5cccs5)c4c(=O)n3C)n2)c(OC)c1
InChIInChI=1S/C22H18N4O4S3/c1-26-21(27)18-14(16-5-4-8-31-16)10-32-20(18)24-22(26)33-11-17-23-19(25-30-17)13-7-6-12(28-2)9-15(13)29-3/h4-10H,11H2,1-3H3
InChIKeyJSVJCBLTGVSAEK-UHFFFAOYSA-N
MW498.61 g/mol
LogP5.08
Rot. Bonds7

About 2-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-methyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one

2-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-methyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one (PubChem CID 55392581) has the molecular formula C22H18N4O4S3 and a molecular weight of 498.61 g/mol. Its IUPAC name is 2-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-methyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-methyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one
PubChem CID55392581
Molecular FormulaC22H18N4O4S3
Molecular Weight498.61 g/mol
Exact Mass498.05
IUPAC Name2-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-methyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one
SMILESCOc1ccc(-c2noc(CSc3nc4scc(-c5cccs5)c4c(=O)n3C)n2)c(OC)c1
InChIInChI=1S/C22H18N4O4S3/c1-26-21(27)18-14(16-5-4-8-31-16)10-32-20(18)24-22(26)33-11-17-23-19(25-30-17)13-7-6-12(28-2)9-15(13)29-3/h4-10H,11H2,1-3H3
InChIKeyJSVJCBLTGVSAEK-UHFFFAOYSA-N
XLogP5.08
TPSA92.27 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500498.61
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze 2-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-methyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one with MolForge

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Related Compounds

2-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-3-methyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one
CID 47025696
methyl 2-(3-methyl-4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetate
CID 18075636
N-(3-methoxyphenyl)-2-(3-methyl-4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 29182613
3-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-thiophen-2-yl-1,3,4-oxadiazol-2-one
CID 9291181
3-ethyl-2-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one
CID 24631203
2-but-3-enylsulfanyl-3-methyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one
CID 86777784
3-(2,4-dimethoxyphenyl)-5-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole
CID 55363541
5-(3,4-dimethylphenyl)-2-[(3-ethyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-3-methylthieno[2,3-d]pyrimidin-4-one
CID 43046231
3-(2,4-dimethoxyphenyl)-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazole
CID 51202891
3-(2,4-dimethoxyphenyl)-5-[(5-phenyl-4-propyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole
CID 4313568
2-(3-methyl-4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(thiophen-2-ylmethylcarbamoyl)acetamide
CID 27028552
N-(3-acetylphenyl)-2-(3-methyl-4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 16542391

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-methyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-methyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one (CID 55392581) is 2-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-methyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-methyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-methyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one is COc1ccc(-c2noc(CSc3nc4scc(-c5cccs5)c4c(=O)n3C)n2)c(OC)c1.
What is the InChIKey of 2-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-methyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one?
The InChIKey is JSVJCBLTGVSAEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O4S3/c1-26-21(27)18-14(16-5-4-8-31-16)10-32-20(18)24-22(26)33-11-17-23-19(25-30-17)13-7-6-12(28-2)9-15(13)29-3/h4-10H,11H2,1-3H3.
What are the key properties of 2-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-methyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one?
2-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-methyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one has a molecular weight of 498.61 g/mol, XLogP of 5.08, 7 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-methyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 55392581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).