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

C18H18N2O3S — CID 28897267

IUPAC4-[5-(2,4-dimethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoic acid
SMILESCc1ccc(-c2csc3ncn(CCCC(=O)O)c(=O)c23)c(C)c1
InChIInChI=1S/C18H18N2O3S/c1-11-5-6-13(12(2)8-11)14-9-24-17-16(14)18(23)20(10-19-17)7-3-4-15(21)22/h5-6,8-10H,3-4,7H2,1-2H3,(H,21,22)
InChIKeyXDHSDBHNBOPKTK-UHFFFAOYSA-N
MW342.42 g/mol
LogP3.61
Rot. Bonds5

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

4-[5-(2,4-dimethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoic acid (PubChem CID 28897267) has the molecular formula C18H18N2O3S and a molecular weight of 342.42 g/mol. Its IUPAC name is 4-[5-(2,4-dimethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoic acid.

Molecular Properties

Compound Name4-[5-(2,4-dimethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoic acid
PubChem CID28897267
Molecular FormulaC18H18N2O3S
Molecular Weight342.42 g/mol
Exact Mass342.10
IUPAC Name4-[5-(2,4-dimethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoic acid
SMILESCc1ccc(-c2csc3ncn(CCCC(=O)O)c(=O)c23)c(C)c1
InChIInChI=1S/C18H18N2O3S/c1-11-5-6-13(12(2)8-11)14-9-24-17-16(14)18(23)20(10-19-17)7-3-4-15(21)22/h5-6,8-10H,3-4,7H2,1-2H3,(H,21,22)
InChIKeyXDHSDBHNBOPKTK-UHFFFAOYSA-N
XLogP3.61
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[5-(2,4-dimethylphenyl)-2-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoic acid
CID 28896429
4-[5-(furan-2-yl)-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoic acid
CID 28897471
2-[5-(2,4-dimethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(2-methylpropyl)acetamide
CID 7710352
4-[2-benzyl-5-(2,4-dimethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoic acid
CID 110832799
2-[5-(2,4-dimethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(2-fluorophenyl)acetamide
CID 7710326
propan-2-yl 4-[[5-(2,4-dimethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]methyl]benzoate
CID 40873451
4-[[5-(2,4-dimethylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]butanoic acid
CID 28843725
N-methyl-3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide
CID 51274519
3-[(2-chloro-6-fluorophenyl)methyl]-5-(2,4-dimethylphenyl)thieno[2,3-d]pyrimidin-4-one
CID 7710313
5-(4-methylphenyl)-3-propylthieno[2,3-d]pyrimidin-4-one
CID 709146
N-ethyl-3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide
CID 17452209
6-[2-[5-(2,4-dimethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]-4-propyl-1,4-benzoxazin-3-one
CID 23408481

Frequently Asked Questions

What is the IUPAC name of 4-[5-(2,4-dimethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoic acid?
The IUPAC name of 4-[5-(2,4-dimethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoic acid (CID 28897267) is 4-[5-(2,4-dimethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoic acid.
What is the SMILES notation for 4-[5-(2,4-dimethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoic acid?
The canonical SMILES for 4-[5-(2,4-dimethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoic acid is Cc1ccc(-c2csc3ncn(CCCC(=O)O)c(=O)c23)c(C)c1.
What is the InChIKey of 4-[5-(2,4-dimethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoic acid?
The InChIKey is XDHSDBHNBOPKTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O3S/c1-11-5-6-13(12(2)8-11)14-9-24-17-16(14)18(23)20(10-19-17)7-3-4-15(21)22/h5-6,8-10H,3-4,7H2,1-2H3,(H,21,22).
What are the key properties of 4-[5-(2,4-dimethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoic acid?
4-[5-(2,4-dimethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoic acid has a molecular weight of 342.42 g/mol, XLogP of 3.61, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(2,4-dimethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoic acid is sourced from PubChem (CID 28897267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).