3-[2-(1-adamantyl)-2-oxoethyl]-6-phenylthieno[2,3-d]pyrimidin-4-one

C24H24N2O2S — CID 7886214

IUPAC3-[2-(1-adamantyl)-2-oxoethyl]-6-phenylthieno[2,3-d]pyrimidin-4-one
SMILESO=C(Cn1cnc2sc(-c3ccccc3)cc2c1=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C24H24N2O2S/c27-21(24-10-15-6-16(11-24)8-17(7-15)12-24)13-26-14-25-22-19(23(26)28)9-20(29-22)18-4-2-1-3-5-18/h1-5,9,14-17H,6-8,10-13H2
InChIKeyAWLUJOGOQTVXQC-UHFFFAOYSA-N
MW404.54 g/mol
LogP4.91
Rot. Bonds4

About 3-[2-(1-adamantyl)-2-oxoethyl]-6-phenylthieno[2,3-d]pyrimidin-4-one

3-[2-(1-adamantyl)-2-oxoethyl]-6-phenylthieno[2,3-d]pyrimidin-4-one (PubChem CID 7886214) has the molecular formula C24H24N2O2S and a molecular weight of 404.54 g/mol. Its IUPAC name is 3-[2-(1-adamantyl)-2-oxoethyl]-6-phenylthieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[2-(1-adamantyl)-2-oxoethyl]-6-phenylthieno[2,3-d]pyrimidin-4-one
PubChem CID7886214
Molecular FormulaC24H24N2O2S
Molecular Weight404.54 g/mol
Exact Mass404.16
IUPAC Name3-[2-(1-adamantyl)-2-oxoethyl]-6-phenylthieno[2,3-d]pyrimidin-4-one
SMILESO=C(Cn1cnc2sc(-c3ccccc3)cc2c1=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C24H24N2O2S/c27-21(24-10-15-6-16(11-24)8-17(7-15)12-24)13-26-14-25-22-19(23(26)28)9-20(29-22)18-4-2-1-3-5-18/h1-5,9,14-17H,6-8,10-13H2
InChIKeyAWLUJOGOQTVXQC-UHFFFAOYSA-N
XLogP4.91
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.54
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(1-adamantyl)-2-oxoethyl]-6-phenylthieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-[2-(1-adamantyl)-2-oxoethyl]-6-phenylthieno[2,3-d]pyrimidin-4-one (CID 7886214) is 3-[2-(1-adamantyl)-2-oxoethyl]-6-phenylthieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-[2-(1-adamantyl)-2-oxoethyl]-6-phenylthieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-[2-(1-adamantyl)-2-oxoethyl]-6-phenylthieno[2,3-d]pyrimidin-4-one is O=C(Cn1cnc2sc(-c3ccccc3)cc2c1=O)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 3-[2-(1-adamantyl)-2-oxoethyl]-6-phenylthieno[2,3-d]pyrimidin-4-one?
The InChIKey is AWLUJOGOQTVXQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O2S/c27-21(24-10-15-6-16(11-24)8-17(7-15)12-24)13-26-14-25-22-19(23(26)28)9-20(29-22)18-4-2-1-3-5-18/h1-5,9,14-17H,6-8,10-13H2.
What are the key properties of 3-[2-(1-adamantyl)-2-oxoethyl]-6-phenylthieno[2,3-d]pyrimidin-4-one?
3-[2-(1-adamantyl)-2-oxoethyl]-6-phenylthieno[2,3-d]pyrimidin-4-one has a molecular weight of 404.54 g/mol, XLogP of 4.91, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1-adamantyl)-2-oxoethyl]-6-phenylthieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 7886214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).