5-(3,4-dimethylphenyl)-3-[2-hydroxy-3-(4-propanoylphenoxy)propyl]thieno[2,3-d]pyrimidin-4-one

C26H26N2O4S — CID 24562605

IUPAC5-(3,4-dimethylphenyl)-3-[2-hydroxy-3-(4-propanoylphenoxy)propyl]thieno[2,3-d]pyrimidin-4-one
SMILESCCC(=O)c1ccc(OCC(O)Cn2cnc3scc(-c4ccc(C)c(C)c4)c3c2=O)cc1
InChIInChI=1S/C26H26N2O4S/c1-4-23(30)18-7-9-21(10-8-18)32-13-20(29)12-28-15-27-25-24(26(28)31)22(14-33-25)19-6-5-16(2)17(3)11-19/h5-11,14-15,20,29H,4,12-13H2,1-3H3
InChIKeyIILCKMORLDCCDI-UHFFFAOYSA-N
MW462.57 g/mol
LogP4.77
Rot. Bonds8

About 5-(3,4-dimethylphenyl)-3-[2-hydroxy-3-(4-propanoylphenoxy)propyl]thieno[2,3-d]pyrimidin-4-one

5-(3,4-dimethylphenyl)-3-[2-hydroxy-3-(4-propanoylphenoxy)propyl]thieno[2,3-d]pyrimidin-4-one (PubChem CID 24562605) has the molecular formula C26H26N2O4S and a molecular weight of 462.57 g/mol. Its IUPAC name is 5-(3,4-dimethylphenyl)-3-[2-hydroxy-3-(4-propanoylphenoxy)propyl]thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-(3,4-dimethylphenyl)-3-[2-hydroxy-3-(4-propanoylphenoxy)propyl]thieno[2,3-d]pyrimidin-4-one
PubChem CID24562605
Molecular FormulaC26H26N2O4S
Molecular Weight462.57 g/mol
Exact Mass462.16
IUPAC Name5-(3,4-dimethylphenyl)-3-[2-hydroxy-3-(4-propanoylphenoxy)propyl]thieno[2,3-d]pyrimidin-4-one
SMILESCCC(=O)c1ccc(OCC(O)Cn2cnc3scc(-c4ccc(C)c(C)c4)c3c2=O)cc1
InChIInChI=1S/C26H26N2O4S/c1-4-23(30)18-7-9-21(10-8-18)32-13-20(29)12-28-15-27-25-24(26(28)31)22(14-33-25)19-6-5-16(2)17(3)11-19/h5-11,14-15,20,29H,4,12-13H2,1-3H3
InChIKeyIILCKMORLDCCDI-UHFFFAOYSA-N
XLogP4.77
TPSA81.42 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 ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

5-(3,4-dimethylphenyl)-3-ethylthieno[2,3-d]pyrimidin-4-one
CID 2792004
3-[3-(4-fluorophenoxy)-2-hydroxypropyl]-5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-one
CID 42933957
5-(3,4-dimethylphenyl)-3-[2-oxo-2-(4-phenylphenyl)ethyl]thieno[2,3-d]pyrimidin-4-one
CID 20999134
3-[2-hydroxy-3-(4-propanoylphenoxy)propyl]thieno[2,3-d]pyrimidin-4-one
CID 24658776
3-[3-(3-bromophenoxy)-2-hydroxypropyl]-5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-one
CID 42933955
5-(3,4-dimethylphenyl)-3-[(4-methoxyphenyl)methyl]thieno[2,3-d]pyrimidin-4-one
CID 16578954
3-[2-(3,4-difluorophenyl)-2-oxoethyl]-5-(3,4-dimethylphenyl)thieno[2,3-d]pyrimidin-4-one
CID 7595329
1-[4-[(2R)-3-(5,6-dimethylbenzimidazol-1-yl)-2-hydroxypropoxy]phenyl]propan-1-one
CID 25352629
3-[(5-acetyl-2-methoxyphenyl)methyl]-5-(3,4-dimethylphenyl)thieno[2,3-d]pyrimidin-4-one
CID 7595330
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
N-[2-[4-[2-[5-(3,4-dimethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]phenyl]ethyl]methanesulfonamide
CID 24527466
methyl (2R)-2-[5-(3,4-dimethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoate
CID 1167222

Frequently Asked Questions

What is the IUPAC name of 5-(3,4-dimethylphenyl)-3-[2-hydroxy-3-(4-propanoylphenoxy)propyl]thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 5-(3,4-dimethylphenyl)-3-[2-hydroxy-3-(4-propanoylphenoxy)propyl]thieno[2,3-d]pyrimidin-4-one (CID 24562605) is 5-(3,4-dimethylphenyl)-3-[2-hydroxy-3-(4-propanoylphenoxy)propyl]thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 5-(3,4-dimethylphenyl)-3-[2-hydroxy-3-(4-propanoylphenoxy)propyl]thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 5-(3,4-dimethylphenyl)-3-[2-hydroxy-3-(4-propanoylphenoxy)propyl]thieno[2,3-d]pyrimidin-4-one is CCC(=O)c1ccc(OCC(O)Cn2cnc3scc(-c4ccc(C)c(C)c4)c3c2=O)cc1.
What is the InChIKey of 5-(3,4-dimethylphenyl)-3-[2-hydroxy-3-(4-propanoylphenoxy)propyl]thieno[2,3-d]pyrimidin-4-one?
The InChIKey is IILCKMORLDCCDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O4S/c1-4-23(30)18-7-9-21(10-8-18)32-13-20(29)12-28-15-27-25-24(26(28)31)22(14-33-25)19-6-5-16(2)17(3)11-19/h5-11,14-15,20,29H,4,12-13H2,1-3H3.
What are the key properties of 5-(3,4-dimethylphenyl)-3-[2-hydroxy-3-(4-propanoylphenoxy)propyl]thieno[2,3-d]pyrimidin-4-one?
5-(3,4-dimethylphenyl)-3-[2-hydroxy-3-(4-propanoylphenoxy)propyl]thieno[2,3-d]pyrimidin-4-one has a molecular weight of 462.57 g/mol, XLogP of 4.77, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-dimethylphenyl)-3-[2-hydroxy-3-(4-propanoylphenoxy)propyl]thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 24562605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).