3-[3-(2,5-dimethylphenoxy)-2-hydroxypropyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one

C19H22N2O3S — CID 46529527

IUPAC3-[3-(2,5-dimethylphenoxy)-2-hydroxypropyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
SMILESCc1ccc(C)c(OCC(O)Cn2cnc3sc(C)c(C)c3c2=O)c1
InChIInChI=1S/C19H22N2O3S/c1-11-5-6-12(2)16(7-11)24-9-15(22)8-21-10-20-18-17(19(21)23)13(3)14(4)25-18/h5-7,10,15,22H,8-9H2,1-4H3
InChIKeyFNNGPWOAEFOQDL-UHFFFAOYSA-N
MW358.46 g/mol
LogP3.13
Rot. Bonds5

About 3-[3-(2,5-dimethylphenoxy)-2-hydroxypropyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one

3-[3-(2,5-dimethylphenoxy)-2-hydroxypropyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one (PubChem CID 46529527) has the molecular formula C19H22N2O3S and a molecular weight of 358.46 g/mol. Its IUPAC name is 3-[3-(2,5-dimethylphenoxy)-2-hydroxypropyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[3-(2,5-dimethylphenoxy)-2-hydroxypropyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
PubChem CID46529527
Molecular FormulaC19H22N2O3S
Molecular Weight358.46 g/mol
Exact Mass358.14
IUPAC Name3-[3-(2,5-dimethylphenoxy)-2-hydroxypropyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
SMILESCc1ccc(C)c(OCC(O)Cn2cnc3sc(C)c(C)c3c2=O)c1
InChIInChI=1S/C19H22N2O3S/c1-11-5-6-12(2)16(7-11)24-9-15(22)8-21-10-20-18-17(19(21)23)13(3)14(4)25-18/h5-7,10,15,22H,8-9H2,1-4H3
InChIKeyFNNGPWOAEFOQDL-UHFFFAOYSA-N
XLogP3.13
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.46
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(2,5-dimethylphenoxy)-2-hydroxypropyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-[3-(2,5-dimethylphenoxy)-2-hydroxypropyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one (CID 46529527) is 3-[3-(2,5-dimethylphenoxy)-2-hydroxypropyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-[3-(2,5-dimethylphenoxy)-2-hydroxypropyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-[3-(2,5-dimethylphenoxy)-2-hydroxypropyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one is Cc1ccc(C)c(OCC(O)Cn2cnc3sc(C)c(C)c3c2=O)c1.
What is the InChIKey of 3-[3-(2,5-dimethylphenoxy)-2-hydroxypropyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one?
The InChIKey is FNNGPWOAEFOQDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O3S/c1-11-5-6-12(2)16(7-11)24-9-15(22)8-21-10-20-18-17(19(21)23)13(3)14(4)25-18/h5-7,10,15,22H,8-9H2,1-4H3.
What are the key properties of 3-[3-(2,5-dimethylphenoxy)-2-hydroxypropyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one?
3-[3-(2,5-dimethylphenoxy)-2-hydroxypropyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one has a molecular weight of 358.46 g/mol, XLogP of 3.13, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2,5-dimethylphenoxy)-2-hydroxypropyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 46529527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).