4-[2-benzyl-5-(2,4-dimethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoic acid

C25H24N2O3S — CID 110832799

IUPAC4-[2-benzyl-5-(2,4-dimethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoic acid
SMILESCc1ccc(-c2csc3nc(Cc4ccccc4)n(CCCC(=O)O)c(=O)c23)c(C)c1
InChIInChI=1S/C25H24N2O3S/c1-16-10-11-19(17(2)13-16)20-15-31-24-23(20)25(30)27(12-6-9-22(28)29)21(26-24)14-18-7-4-3-5-8-18/h3-5,7-8,10-11,13,15H,6,9,12,14H2,1-2H3,(H,28,29)
InChIKeyZYKISLWVUOAQLD-UHFFFAOYSA-N
MW432.55 g/mol
LogP5.20
Rot. Bonds7

About 4-[2-benzyl-5-(2,4-dimethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoic acid

4-[2-benzyl-5-(2,4-dimethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoic acid (PubChem CID 110832799) has the molecular formula C25H24N2O3S and a molecular weight of 432.55 g/mol. Its IUPAC name is 4-[2-benzyl-5-(2,4-dimethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoic acid.

Molecular Properties

Compound Name4-[2-benzyl-5-(2,4-dimethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoic acid
PubChem CID110832799
Molecular FormulaC25H24N2O3S
Molecular Weight432.55 g/mol
Exact Mass432.15
IUPAC Name4-[2-benzyl-5-(2,4-dimethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoic acid
SMILESCc1ccc(-c2csc3nc(Cc4ccccc4)n(CCCC(=O)O)c(=O)c23)c(C)c1
InChIInChI=1S/C25H24N2O3S/c1-16-10-11-19(17(2)13-16)20-15-31-24-23(20)25(30)27(12-6-9-22(28)29)21(26-24)14-18-7-4-3-5-8-18/h3-5,7-8,10-11,13,15H,6,9,12,14H2,1-2H3,(H,28,29)
InChIKeyZYKISLWVUOAQLD-UHFFFAOYSA-N
XLogP5.20
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.55
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[2-benzyl-5-(2,4-dimethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoic acid with MolForge

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Related Compounds

4-[2-benzyl-5-(2,4-dimethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]butanenitrile
CID 110832802
4-[5-(2,4-dimethylphenyl)-2-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoic acid
CID 28896429
4-[2-ethyl-5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoic acid
CID 28896636
4-[5-(2,4-dimethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoic acid
CID 28897267
4-[2-ethyl-5-(4-ethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoic acid
CID 28896683
4-[5-(4-chlorophenyl)-2-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoic acid
CID 28896382
2-[5-(2,4-dimethylphenyl)-2-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]ethanethioamide
CID 39158780
3-(2-ethyl-4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)propanoic acid
CID 28900124
4-[5-(furan-2-yl)-4-oxo-2-pyridin-2-ylthieno[2,3-d]pyrimidin-3-yl]butanoic acid
CID 28896910
4-(5,6-dimethyl-4-oxo-2-propylthieno[2,3-d]pyrimidin-3-yl)butanoic acid
CID 28896745
4-[[5-(2,4-dimethylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]butanoic acid
CID 28843725
3-[[5-(2,4-dimethylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]propanoic acid
CID 28900696

Frequently Asked Questions

What is the IUPAC name of 4-[2-benzyl-5-(2,4-dimethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoic acid?
The IUPAC name of 4-[2-benzyl-5-(2,4-dimethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoic acid (CID 110832799) is 4-[2-benzyl-5-(2,4-dimethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoic acid.
What is the SMILES notation for 4-[2-benzyl-5-(2,4-dimethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoic acid?
The canonical SMILES for 4-[2-benzyl-5-(2,4-dimethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoic acid is Cc1ccc(-c2csc3nc(Cc4ccccc4)n(CCCC(=O)O)c(=O)c23)c(C)c1.
What is the InChIKey of 4-[2-benzyl-5-(2,4-dimethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoic acid?
The InChIKey is ZYKISLWVUOAQLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O3S/c1-16-10-11-19(17(2)13-16)20-15-31-24-23(20)25(30)27(12-6-9-22(28)29)21(26-24)14-18-7-4-3-5-8-18/h3-5,7-8,10-11,13,15H,6,9,12,14H2,1-2H3,(H,28,29).
What are the key properties of 4-[2-benzyl-5-(2,4-dimethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoic acid?
4-[2-benzyl-5-(2,4-dimethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoic acid has a molecular weight of 432.55 g/mol, XLogP of 5.20, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-benzyl-5-(2,4-dimethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoic acid is sourced from PubChem (CID 110832799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).