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

C23H18N4O3S — CID 24592708

IUPAC3-[[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-6-phenylthieno[2,3-d]pyrimidin-4-one
SMILESCCOc1ccccc1-c1noc(Cn2cnc3sc(-c4ccccc4)cc3c2=O)n1
InChIInChI=1S/C23H18N4O3S/c1-2-29-18-11-7-6-10-16(18)21-25-20(30-26-21)13-27-14-24-22-17(23(27)28)12-19(31-22)15-8-4-3-5-9-15/h3-12,14H,2,13H2,1H3
InChIKeySWTQBSHGGPOSEX-UHFFFAOYSA-N
MW430.49 g/mol
LogP4.62
Rot. Bonds6

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

3-[[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-6-phenylthieno[2,3-d]pyrimidin-4-one (PubChem CID 24592708) has the molecular formula C23H18N4O3S and a molecular weight of 430.49 g/mol. Its IUPAC name is 3-[[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-6-phenylthieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-6-phenylthieno[2,3-d]pyrimidin-4-one
PubChem CID24592708
Molecular FormulaC23H18N4O3S
Molecular Weight430.49 g/mol
Exact Mass430.11
IUPAC Name3-[[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-6-phenylthieno[2,3-d]pyrimidin-4-one
SMILESCCOc1ccccc1-c1noc(Cn2cnc3sc(-c4ccccc4)cc3c2=O)n1
InChIInChI=1S/C23H18N4O3S/c1-2-29-18-11-7-6-10-16(18)21-25-20(30-26-21)13-27-14-24-22-17(23(27)28)12-19(31-22)15-8-4-3-5-9-15/h3-12,14H,2,13H2,1H3
InChIKeySWTQBSHGGPOSEX-UHFFFAOYSA-N
XLogP4.62
TPSA83.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.49
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-6-phenylthieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-[[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-6-phenylthieno[2,3-d]pyrimidin-4-one (CID 24592708) is 3-[[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-6-phenylthieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-[[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-6-phenylthieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-[[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-6-phenylthieno[2,3-d]pyrimidin-4-one is CCOc1ccccc1-c1noc(Cn2cnc3sc(-c4ccccc4)cc3c2=O)n1.
What is the InChIKey of 3-[[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-6-phenylthieno[2,3-d]pyrimidin-4-one?
The InChIKey is SWTQBSHGGPOSEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N4O3S/c1-2-29-18-11-7-6-10-16(18)21-25-20(30-26-21)13-27-14-24-22-17(23(27)28)12-19(31-22)15-8-4-3-5-9-15/h3-12,14H,2,13H2,1H3.
What are the key properties of 3-[[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-6-phenylthieno[2,3-d]pyrimidin-4-one?
3-[[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-6-phenylthieno[2,3-d]pyrimidin-4-one has a molecular weight of 430.49 g/mol, XLogP of 4.62, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-6-phenylthieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 24592708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).