3-[2-hydroxy-3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propyl]-6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-one

C26H26N2O4S — CID 24562581

IUPAC3-[2-hydroxy-3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propyl]-6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-one
SMILESC/C=C/c1ccc(OCC(O)Cn2cnc3sc(C)c(-c4ccccc4)c3c2=O)c(OC)c1
InChIInChI=1S/C26H26N2O4S/c1-4-8-18-11-12-21(22(13-18)31-3)32-15-20(29)14-28-16-27-25-24(26(28)30)23(17(2)33-25)19-9-6-5-7-10-19/h4-13,16,20,29H,14-15H2,1-3H3/b8-4+
InChIKeyBUCRRGGDNUUDNE-XBXARRHUSA-N
MW462.57 g/mol
LogP4.92
Rot. Bonds8

About 3-[2-hydroxy-3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propyl]-6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-one

3-[2-hydroxy-3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propyl]-6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-one (PubChem CID 24562581) has the molecular formula C26H26N2O4S and a molecular weight of 462.57 g/mol. Its IUPAC name is 3-[2-hydroxy-3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propyl]-6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[2-hydroxy-3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propyl]-6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-one
PubChem CID24562581
Molecular FormulaC26H26N2O4S
Molecular Weight462.57 g/mol
Exact Mass462.16
IUPAC Name3-[2-hydroxy-3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propyl]-6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-one
SMILESC/C=C/c1ccc(OCC(O)Cn2cnc3sc(C)c(-c4ccccc4)c3c2=O)c(OC)c1
InChIInChI=1S/C26H26N2O4S/c1-4-8-18-11-12-21(22(13-18)31-3)32-15-20(29)14-28-16-27-25-24(26(28)30)23(17(2)33-25)19-9-6-5-7-10-19/h4-13,16,20,29H,14-15H2,1-3H3/b8-4+
InChIKeyBUCRRGGDNUUDNE-XBXARRHUSA-N
XLogP4.92
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.57
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-[2-hydroxy-3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propyl]quinazolin-4-one
CID 51283429
3-[2-hydroxy-3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propyl]-5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-one
CID 42933956
3-(2-hydroxy-3-phenylpropyl)-6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-one
CID 166190217
2-[2-hydroxy-3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile
CID 42955366
N-[(E)-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide
CID 6864092
3-[(2S)-3-(2,4-dichlorophenoxy)-2-hydroxypropyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 26009764
3-[3-(2,5-dimethylphenoxy)-2-hydroxypropyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 46529527
3-methoxy-4-(6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-yl)oxybenzaldehyde
CID 4739453
3-[2-methoxy-4-[(Z)-prop-1-enyl]phenoxy]propane-1,2-diol
CID 20839076
3-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)propanoic acid
CID 9122815
(3aR,7aR)-2-[(2R)-2-hydroxy-3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 129420701
3-[5-(4-methoxy-3-methylphenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoic acid
CID 28900889

Frequently Asked Questions

What is the IUPAC name of 3-[2-hydroxy-3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propyl]-6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-[2-hydroxy-3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propyl]-6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-one (CID 24562581) is 3-[2-hydroxy-3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propyl]-6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-[2-hydroxy-3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propyl]-6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-[2-hydroxy-3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propyl]-6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-one is C/C=C/c1ccc(OCC(O)Cn2cnc3sc(C)c(-c4ccccc4)c3c2=O)c(OC)c1.
What is the InChIKey of 3-[2-hydroxy-3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propyl]-6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-one?
The InChIKey is BUCRRGGDNUUDNE-XBXARRHUSA-N. The full InChI is InChI=1S/C26H26N2O4S/c1-4-8-18-11-12-21(22(13-18)31-3)32-15-20(29)14-28-16-27-25-24(26(28)30)23(17(2)33-25)19-9-6-5-7-10-19/h4-13,16,20,29H,14-15H2,1-3H3/b8-4+.
What are the key properties of 3-[2-hydroxy-3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propyl]-6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-one?
3-[2-hydroxy-3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propyl]-6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-one has a molecular weight of 462.57 g/mol, XLogP of 4.92, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-hydroxy-3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propyl]-6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 24562581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).