3-(2-hydroxy-3-phenylpropyl)-6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-one

C22H20N2O2S — CID 166190217

IUPAC3-(2-hydroxy-3-phenylpropyl)-6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2ncn(CC(O)Cc3ccccc3)c(=O)c2c1-c1ccccc1
InChIInChI=1S/C22H20N2O2S/c1-15-19(17-10-6-3-7-11-17)20-21(27-15)23-14-24(22(20)26)13-18(25)12-16-8-4-2-5-9-16/h2-11,14,18,25H,12-13H2,1H3
InChIKeyNOIJILIELDJWIB-UHFFFAOYSA-N
MW376.48 g/mol
LogP4.04
Rot. Bonds5

About 3-(2-hydroxy-3-phenylpropyl)-6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-one

3-(2-hydroxy-3-phenylpropyl)-6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-one (PubChem CID 166190217) has the molecular formula C22H20N2O2S and a molecular weight of 376.48 g/mol. Its IUPAC name is 3-(2-hydroxy-3-phenylpropyl)-6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-(2-hydroxy-3-phenylpropyl)-6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-one
PubChem CID166190217
Molecular FormulaC22H20N2O2S
Molecular Weight376.48 g/mol
Exact Mass376.12
IUPAC Name3-(2-hydroxy-3-phenylpropyl)-6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2ncn(CC(O)Cc3ccccc3)c(=O)c2c1-c1ccccc1
InChIInChI=1S/C22H20N2O2S/c1-15-19(17-10-6-3-7-11-17)20-21(27-15)23-14-24(22(20)26)13-18(25)12-16-8-4-2-5-9-16/h2-11,14,18,25H,12-13H2,1H3
InChIKeyNOIJILIELDJWIB-UHFFFAOYSA-N
XLogP4.04
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.48
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(2-hydroxy-3-phenylpropyl)-6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-(2-hydroxy-3-phenylpropyl)-6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-one (CID 166190217) is 3-(2-hydroxy-3-phenylpropyl)-6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-(2-hydroxy-3-phenylpropyl)-6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-(2-hydroxy-3-phenylpropyl)-6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-one is Cc1sc2ncn(CC(O)Cc3ccccc3)c(=O)c2c1-c1ccccc1.
What is the InChIKey of 3-(2-hydroxy-3-phenylpropyl)-6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-one?
The InChIKey is NOIJILIELDJWIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O2S/c1-15-19(17-10-6-3-7-11-17)20-21(27-15)23-14-24(22(20)26)13-18(25)12-16-8-4-2-5-9-16/h2-11,14,18,25H,12-13H2,1H3.
What are the key properties of 3-(2-hydroxy-3-phenylpropyl)-6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-one?
3-(2-hydroxy-3-phenylpropyl)-6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-one has a molecular weight of 376.48 g/mol, XLogP of 4.04, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-hydroxy-3-phenylpropyl)-6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 166190217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).