2-[(3,4-dimethoxyphenyl)methyl]-5-(3-methoxyphenyl)-3H-thieno[2,3-d]pyrimidin-4-one

C22H20N2O4S — CID 28889971

IUPAC2-[(3,4-dimethoxyphenyl)methyl]-5-(3-methoxyphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCOc1cccc(-c2csc3nc(Cc4ccc(OC)c(OC)c4)[nH]c(=O)c23)c1
InChIInChI=1S/C22H20N2O4S/c1-26-15-6-4-5-14(11-15)16-12-29-22-20(16)21(25)23-19(24-22)10-13-7-8-17(27-2)18(9-13)28-3/h4-9,11-12H,10H2,1-3H3,(H,23,24,25)
InChIKeyXIHJIWCRQIMIFF-UHFFFAOYSA-N
MW408.48 g/mol
LogP4.27
Rot. Bonds6

About 2-[(3,4-dimethoxyphenyl)methyl]-5-(3-methoxyphenyl)-3H-thieno[2,3-d]pyrimidin-4-one

2-[(3,4-dimethoxyphenyl)methyl]-5-(3-methoxyphenyl)-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 28889971) has the molecular formula C22H20N2O4S and a molecular weight of 408.48 g/mol. Its IUPAC name is 2-[(3,4-dimethoxyphenyl)methyl]-5-(3-methoxyphenyl)-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(3,4-dimethoxyphenyl)methyl]-5-(3-methoxyphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID28889971
Molecular FormulaC22H20N2O4S
Molecular Weight408.48 g/mol
Exact Mass408.11
IUPAC Name2-[(3,4-dimethoxyphenyl)methyl]-5-(3-methoxyphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCOc1cccc(-c2csc3nc(Cc4ccc(OC)c(OC)c4)[nH]c(=O)c23)c1
InChIInChI=1S/C22H20N2O4S/c1-26-15-6-4-5-14(11-15)16-12-29-22-20(16)21(25)23-19(24-22)10-13-7-8-17(27-2)18(9-13)28-3/h4-9,11-12H,10H2,1-3H3,(H,23,24,25)
InChIKeyXIHJIWCRQIMIFF-UHFFFAOYSA-N
XLogP4.27
TPSA73.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[(3,4-dimethoxyphenyl)methyl]-5-(3-methoxyphenyl)-3H-thieno[2,3-d]pyrimidin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dimethoxyphenyl)methyl]-5-(3-methoxyphenyl)-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[(3,4-dimethoxyphenyl)methyl]-5-(3-methoxyphenyl)-3H-thieno[2,3-d]pyrimidin-4-one (CID 28889971) is 2-[(3,4-dimethoxyphenyl)methyl]-5-(3-methoxyphenyl)-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[(3,4-dimethoxyphenyl)methyl]-5-(3-methoxyphenyl)-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[(3,4-dimethoxyphenyl)methyl]-5-(3-methoxyphenyl)-3H-thieno[2,3-d]pyrimidin-4-one is COc1cccc(-c2csc3nc(Cc4ccc(OC)c(OC)c4)[nH]c(=O)c23)c1.
What is the InChIKey of 2-[(3,4-dimethoxyphenyl)methyl]-5-(3-methoxyphenyl)-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is XIHJIWCRQIMIFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O4S/c1-26-15-6-4-5-14(11-15)16-12-29-22-20(16)21(25)23-19(24-22)10-13-7-8-17(27-2)18(9-13)28-3/h4-9,11-12H,10H2,1-3H3,(H,23,24,25).
What are the key properties of 2-[(3,4-dimethoxyphenyl)methyl]-5-(3-methoxyphenyl)-3H-thieno[2,3-d]pyrimidin-4-one?
2-[(3,4-dimethoxyphenyl)methyl]-5-(3-methoxyphenyl)-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 408.48 g/mol, XLogP of 4.27, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dimethoxyphenyl)methyl]-5-(3-methoxyphenyl)-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 28889971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).