3-[2-hydroxy-3-(4-propanoylphenoxy)propyl]thieno[2,3-d]pyrimidin-4-one

C18H18N2O4S — CID 24658776

IUPAC3-[2-hydroxy-3-(4-propanoylphenoxy)propyl]thieno[2,3-d]pyrimidin-4-one
SMILESCCC(=O)c1ccc(OCC(O)Cn2cnc3sccc3c2=O)cc1
InChIInChI=1S/C18H18N2O4S/c1-2-16(22)12-3-5-14(6-4-12)24-10-13(21)9-20-11-19-17-15(18(20)23)7-8-25-17/h3-8,11,13,21H,2,9-10H2,1H3
InChIKeyLUVMYWZHGSCERF-UHFFFAOYSA-N
MW358.42 g/mol
LogP2.49
Rot. Bonds7

About 3-[2-hydroxy-3-(4-propanoylphenoxy)propyl]thieno[2,3-d]pyrimidin-4-one

3-[2-hydroxy-3-(4-propanoylphenoxy)propyl]thieno[2,3-d]pyrimidin-4-one (PubChem CID 24658776) has the molecular formula C18H18N2O4S and a molecular weight of 358.42 g/mol. Its IUPAC name is 3-[2-hydroxy-3-(4-propanoylphenoxy)propyl]thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[2-hydroxy-3-(4-propanoylphenoxy)propyl]thieno[2,3-d]pyrimidin-4-one
PubChem CID24658776
Molecular FormulaC18H18N2O4S
Molecular Weight358.42 g/mol
Exact Mass358.10
IUPAC Name3-[2-hydroxy-3-(4-propanoylphenoxy)propyl]thieno[2,3-d]pyrimidin-4-one
SMILESCCC(=O)c1ccc(OCC(O)Cn2cnc3sccc3c2=O)cc1
InChIInChI=1S/C18H18N2O4S/c1-2-16(22)12-3-5-14(6-4-12)24-10-13(21)9-20-11-19-17-15(18(20)23)7-8-25-17/h3-8,11,13,21H,2,9-10H2,1H3
InChIKeyLUVMYWZHGSCERF-UHFFFAOYSA-N
XLogP2.49
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.42
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[2-hydroxy-3-(4-propanoylphenoxy)propyl]thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-[2-hydroxy-3-(4-propanoylphenoxy)propyl]thieno[2,3-d]pyrimidin-4-one (CID 24658776) is 3-[2-hydroxy-3-(4-propanoylphenoxy)propyl]thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-[2-hydroxy-3-(4-propanoylphenoxy)propyl]thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-[2-hydroxy-3-(4-propanoylphenoxy)propyl]thieno[2,3-d]pyrimidin-4-one is CCC(=O)c1ccc(OCC(O)Cn2cnc3sccc3c2=O)cc1.
What is the InChIKey of 3-[2-hydroxy-3-(4-propanoylphenoxy)propyl]thieno[2,3-d]pyrimidin-4-one?
The InChIKey is LUVMYWZHGSCERF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O4S/c1-2-16(22)12-3-5-14(6-4-12)24-10-13(21)9-20-11-19-17-15(18(20)23)7-8-25-17/h3-8,11,13,21H,2,9-10H2,1H3.
What are the key properties of 3-[2-hydroxy-3-(4-propanoylphenoxy)propyl]thieno[2,3-d]pyrimidin-4-one?
3-[2-hydroxy-3-(4-propanoylphenoxy)propyl]thieno[2,3-d]pyrimidin-4-one has a molecular weight of 358.42 g/mol, XLogP of 2.49, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-hydroxy-3-(4-propanoylphenoxy)propyl]thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 24658776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).