2-[5-(4-methylphenyl)-4-oxo-2-propylthieno[2,3-d]pyrimidin-3-yl]acetic acid

C18H18N2O3S — CID 28898850

IUPAC2-[5-(4-methylphenyl)-4-oxo-2-propylthieno[2,3-d]pyrimidin-3-yl]acetic acid
SMILESCCCc1nc2scc(-c3ccc(C)cc3)c2c(=O)n1CC(=O)O
InChIInChI=1S/C18H18N2O3S/c1-3-4-14-19-17-16(18(23)20(14)9-15(21)22)13(10-24-17)12-7-5-11(2)6-8-12/h5-8,10H,3-4,9H2,1-2H3,(H,21,22)
InChIKeyPABHJKWEILZMBI-UHFFFAOYSA-N
MW342.42 g/mol
LogP3.47
Rot. Bonds5

About 2-[5-(4-methylphenyl)-4-oxo-2-propylthieno[2,3-d]pyrimidin-3-yl]acetic acid

2-[5-(4-methylphenyl)-4-oxo-2-propylthieno[2,3-d]pyrimidin-3-yl]acetic acid (PubChem CID 28898850) has the molecular formula C18H18N2O3S and a molecular weight of 342.42 g/mol. Its IUPAC name is 2-[5-(4-methylphenyl)-4-oxo-2-propylthieno[2,3-d]pyrimidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[5-(4-methylphenyl)-4-oxo-2-propylthieno[2,3-d]pyrimidin-3-yl]acetic acid
PubChem CID28898850
Molecular FormulaC18H18N2O3S
Molecular Weight342.42 g/mol
Exact Mass342.10
IUPAC Name2-[5-(4-methylphenyl)-4-oxo-2-propylthieno[2,3-d]pyrimidin-3-yl]acetic acid
SMILESCCCc1nc2scc(-c3ccc(C)cc3)c2c(=O)n1CC(=O)O
InChIInChI=1S/C18H18N2O3S/c1-3-4-14-19-17-16(18(23)20(14)9-15(21)22)13(10-24-17)12-7-5-11(2)6-8-12/h5-8,10H,3-4,9H2,1-2H3,(H,21,22)
InChIKeyPABHJKWEILZMBI-UHFFFAOYSA-N
XLogP3.47
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 ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[5-(3-methoxyphenyl)-4-oxo-2-propylthieno[2,3-d]pyrimidin-3-yl]acetic acid
CID 28898919
3-(carboxymethyl)-4-oxo-2-propylthieno[2,3-d]pyrimidine-5-carboxylic acid
CID 82058888
4-[2-ethyl-5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoic acid
CID 28896636
2-[5-(4-chloro-3-methylphenyl)-2-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetic acid
CID 28898789
2-ethyl-3-(2-hydroxyethyl)-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-one
CID 949424
2-(4-oxo-2,5-diphenylthieno[2,3-d]pyrimidin-3-yl)acetic acid
CID 28898547
2-[2-ethyl-5-(3-methoxyphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetic acid
CID 28898786
2-(2-methyl-4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetic acid
CID 2513473
2-(4-oxo-5-phenyl-2-propan-2-ylthieno[2,3-d]pyrimidin-3-yl)acetic acid
CID 28898441
4-[2-ethyl-5-(4-ethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoic acid
CID 28896683
3-[6-methyl-5-(4-methylphenyl)-4-oxo-2-propylthieno[2,3-d]pyrimidin-3-yl]propanoic acid
CID 28900247
2-(4-oxo-2-phenyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetic acid
CID 28898565

Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-methylphenyl)-4-oxo-2-propylthieno[2,3-d]pyrimidin-3-yl]acetic acid?
The IUPAC name of 2-[5-(4-methylphenyl)-4-oxo-2-propylthieno[2,3-d]pyrimidin-3-yl]acetic acid (CID 28898850) is 2-[5-(4-methylphenyl)-4-oxo-2-propylthieno[2,3-d]pyrimidin-3-yl]acetic acid.
What is the SMILES notation for 2-[5-(4-methylphenyl)-4-oxo-2-propylthieno[2,3-d]pyrimidin-3-yl]acetic acid?
The canonical SMILES for 2-[5-(4-methylphenyl)-4-oxo-2-propylthieno[2,3-d]pyrimidin-3-yl]acetic acid is CCCc1nc2scc(-c3ccc(C)cc3)c2c(=O)n1CC(=O)O.
What is the InChIKey of 2-[5-(4-methylphenyl)-4-oxo-2-propylthieno[2,3-d]pyrimidin-3-yl]acetic acid?
The InChIKey is PABHJKWEILZMBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O3S/c1-3-4-14-19-17-16(18(23)20(14)9-15(21)22)13(10-24-17)12-7-5-11(2)6-8-12/h5-8,10H,3-4,9H2,1-2H3,(H,21,22).
What are the key properties of 2-[5-(4-methylphenyl)-4-oxo-2-propylthieno[2,3-d]pyrimidin-3-yl]acetic acid?
2-[5-(4-methylphenyl)-4-oxo-2-propylthieno[2,3-d]pyrimidin-3-yl]acetic acid has a molecular weight of 342.42 g/mol, XLogP of 3.47, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-methylphenyl)-4-oxo-2-propylthieno[2,3-d]pyrimidin-3-yl]acetic acid is sourced from PubChem (CID 28898850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).