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

C25H26N2O3S — CID 28890007

IUPAC5-(4-tert-butylphenyl)-2-[(3,4-dimethoxyphenyl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCOc1ccc(Cc2nc3scc(-c4ccc(C(C)(C)C)cc4)c3c(=O)[nH]2)cc1OC
InChIInChI=1S/C25H26N2O3S/c1-25(2,3)17-9-7-16(8-10-17)18-14-31-24-22(18)23(28)26-21(27-24)13-15-6-11-19(29-4)20(12-15)30-5/h6-12,14H,13H2,1-5H3,(H,26,27,28)
InChIKeyFHRZSMURMOQOQT-UHFFFAOYSA-N
MW434.56 g/mol
LogP5.56
Rot. Bonds5

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

5-(4-tert-butylphenyl)-2-[(3,4-dimethoxyphenyl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 28890007) has the molecular formula C25H26N2O3S and a molecular weight of 434.56 g/mol. Its IUPAC name is 5-(4-tert-butylphenyl)-2-[(3,4-dimethoxyphenyl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-(4-tert-butylphenyl)-2-[(3,4-dimethoxyphenyl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID28890007
Molecular FormulaC25H26N2O3S
Molecular Weight434.56 g/mol
Exact Mass434.17
IUPAC Name5-(4-tert-butylphenyl)-2-[(3,4-dimethoxyphenyl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCOc1ccc(Cc2nc3scc(-c4ccc(C(C)(C)C)cc4)c3c(=O)[nH]2)cc1OC
InChIInChI=1S/C25H26N2O3S/c1-25(2,3)17-9-7-16(8-10-17)18-14-31-24-22(18)23(28)26-21(27-24)13-15-6-11-19(29-4)20(12-15)30-5/h6-12,14H,13H2,1-5H3,(H,26,27,28)
InChIKeyFHRZSMURMOQOQT-UHFFFAOYSA-N
XLogP5.56
TPSA64.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.56
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5-(4-tert-butylphenyl)-2-[(3,4-dimethoxyphenyl)methyl]-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

Related Compounds

5-(4-bromophenyl)-2-[(3,4-dimethoxyphenyl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 28889846
2-[(3,4-dimethoxyphenyl)methyl]-5-(2-methoxy-5-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 28890011
2-[(3,4-dimethoxyphenyl)methyl]-5-(3-methoxyphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 28889971
5-(3,4-dimethoxyphenyl)-2-(1H-pyrazol-4-ylmethyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 167847889
5-(4-chlorophenyl)-2-[(4-methoxyphenyl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 28868373
5-(4-ethylphenyl)-2-[(2-methoxyphenyl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 28890107
5-(4-tert-butylphenyl)-2-(naphthalen-1-ylmethyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 28868176
5-(4-chlorophenyl)-2-[(3,4-dimethoxyphenyl)methyl]-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 28889882
2-[(3,4-dimethoxyphenyl)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid
CID 28889894
2-[(4-chlorophenyl)methyl]-5-(4-propan-2-ylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 28890377
5-(2,4-dimethylphenyl)-2-[(4-methoxyphenyl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 28868395
10-[(3,4-dimethoxyphenyl)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 2411459

Frequently Asked Questions

What is the IUPAC name of 5-(4-tert-butylphenyl)-2-[(3,4-dimethoxyphenyl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 5-(4-tert-butylphenyl)-2-[(3,4-dimethoxyphenyl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one (CID 28890007) is 5-(4-tert-butylphenyl)-2-[(3,4-dimethoxyphenyl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 5-(4-tert-butylphenyl)-2-[(3,4-dimethoxyphenyl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 5-(4-tert-butylphenyl)-2-[(3,4-dimethoxyphenyl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one is COc1ccc(Cc2nc3scc(-c4ccc(C(C)(C)C)cc4)c3c(=O)[nH]2)cc1OC.
What is the InChIKey of 5-(4-tert-butylphenyl)-2-[(3,4-dimethoxyphenyl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is FHRZSMURMOQOQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O3S/c1-25(2,3)17-9-7-16(8-10-17)18-14-31-24-22(18)23(28)26-21(27-24)13-15-6-11-19(29-4)20(12-15)30-5/h6-12,14H,13H2,1-5H3,(H,26,27,28).
What are the key properties of 5-(4-tert-butylphenyl)-2-[(3,4-dimethoxyphenyl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one?
5-(4-tert-butylphenyl)-2-[(3,4-dimethoxyphenyl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 434.56 g/mol, XLogP of 5.56, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-tert-butylphenyl)-2-[(3,4-dimethoxyphenyl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 28890007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).