3-[5-(3,4-dimethylphenyl)-4-oxo-2-propan-2-ylthieno[2,3-d]pyrimidin-3-yl]propanoic acid

C20H22N2O3S — CID 28899852

IUPAC3-[5-(3,4-dimethylphenyl)-4-oxo-2-propan-2-ylthieno[2,3-d]pyrimidin-3-yl]propanoic acid
SMILESCc1ccc(-c2csc3nc(C(C)C)n(CCC(=O)O)c(=O)c23)cc1C
InChIInChI=1S/C20H22N2O3S/c1-11(2)18-21-19-17(20(25)22(18)8-7-16(23)24)15(10-26-19)14-6-5-12(3)13(4)9-14/h5-6,9-11H,7-8H2,1-4H3,(H,23,24)
InChIKeyFXIHPNRFNRRVLP-UHFFFAOYSA-N
MW370.47 g/mol
LogP4.34
Rot. Bonds5

About 3-[5-(3,4-dimethylphenyl)-4-oxo-2-propan-2-ylthieno[2,3-d]pyrimidin-3-yl]propanoic acid

3-[5-(3,4-dimethylphenyl)-4-oxo-2-propan-2-ylthieno[2,3-d]pyrimidin-3-yl]propanoic acid (PubChem CID 28899852) has the molecular formula C20H22N2O3S and a molecular weight of 370.47 g/mol. Its IUPAC name is 3-[5-(3,4-dimethylphenyl)-4-oxo-2-propan-2-ylthieno[2,3-d]pyrimidin-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-(3,4-dimethylphenyl)-4-oxo-2-propan-2-ylthieno[2,3-d]pyrimidin-3-yl]propanoic acid
PubChem CID28899852
Molecular FormulaC20H22N2O3S
Molecular Weight370.47 g/mol
Exact Mass370.14
IUPAC Name3-[5-(3,4-dimethylphenyl)-4-oxo-2-propan-2-ylthieno[2,3-d]pyrimidin-3-yl]propanoic acid
SMILESCc1ccc(-c2csc3nc(C(C)C)n(CCC(=O)O)c(=O)c23)cc1C
InChIInChI=1S/C20H22N2O3S/c1-11(2)18-21-19-17(20(25)22(18)8-7-16(23)24)15(10-26-19)14-6-5-12(3)13(4)9-14/h5-6,9-11H,7-8H2,1-4H3,(H,23,24)
InChIKeyFXIHPNRFNRRVLP-UHFFFAOYSA-N
XLogP4.34
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.47
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[5-(3,4-dimethylphenyl)-4-oxo-2-propan-2-ylthieno[2,3-d]pyrimidin-3-yl]propanoic acid with MolForge

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Related Compounds

3-[5-(4-chlorophenyl)-4-oxo-2-propan-2-ylthieno[2,3-d]pyrimidin-3-yl]propanoic acid
CID 28899857
3-[5-(furan-2-yl)-4-oxo-2-propan-2-ylthieno[2,3-d]pyrimidin-3-yl]propanoic acid
CID 28899915
2-(4-oxo-5-phenyl-2-propan-2-ylthieno[2,3-d]pyrimidin-3-yl)acetic acid
CID 28898441
propan-2-yl 2-[5-(3,4-dimethylphenyl)-3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetate
CID 7974020
4-[5-(4-chlorophenyl)-2-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoic acid
CID 28896382
2-(4-oxo-2-propan-2-yl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetic acid
CID 28898499
4-[2-ethyl-5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoic acid
CID 28896636
4-[5-(2,4-dimethylphenyl)-2-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoic acid
CID 28896429
2-[5-(4-chloro-3-methylphenyl)-2-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetic acid
CID 28898789
3-[2-ethyl-5-(3-methoxyphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoic acid
CID 28900144
3-(2-carboxyethyl)-2-methyl-4-oxothieno[2,3-d]pyrimidine-5-carboxylic acid
CID 82058839
5-(3,4-dimethylphenyl)-2-(3-hydroxypropylsulfanyl)-3-methylthieno[2,3-d]pyrimidin-4-one
CID 112778487

Frequently Asked Questions

What is the IUPAC name of 3-[5-(3,4-dimethylphenyl)-4-oxo-2-propan-2-ylthieno[2,3-d]pyrimidin-3-yl]propanoic acid?
The IUPAC name of 3-[5-(3,4-dimethylphenyl)-4-oxo-2-propan-2-ylthieno[2,3-d]pyrimidin-3-yl]propanoic acid (CID 28899852) is 3-[5-(3,4-dimethylphenyl)-4-oxo-2-propan-2-ylthieno[2,3-d]pyrimidin-3-yl]propanoic acid.
What is the SMILES notation for 3-[5-(3,4-dimethylphenyl)-4-oxo-2-propan-2-ylthieno[2,3-d]pyrimidin-3-yl]propanoic acid?
The canonical SMILES for 3-[5-(3,4-dimethylphenyl)-4-oxo-2-propan-2-ylthieno[2,3-d]pyrimidin-3-yl]propanoic acid is Cc1ccc(-c2csc3nc(C(C)C)n(CCC(=O)O)c(=O)c23)cc1C.
What is the InChIKey of 3-[5-(3,4-dimethylphenyl)-4-oxo-2-propan-2-ylthieno[2,3-d]pyrimidin-3-yl]propanoic acid?
The InChIKey is FXIHPNRFNRRVLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O3S/c1-11(2)18-21-19-17(20(25)22(18)8-7-16(23)24)15(10-26-19)14-6-5-12(3)13(4)9-14/h5-6,9-11H,7-8H2,1-4H3,(H,23,24).
What are the key properties of 3-[5-(3,4-dimethylphenyl)-4-oxo-2-propan-2-ylthieno[2,3-d]pyrimidin-3-yl]propanoic acid?
3-[5-(3,4-dimethylphenyl)-4-oxo-2-propan-2-ylthieno[2,3-d]pyrimidin-3-yl]propanoic acid has a molecular weight of 370.47 g/mol, XLogP of 4.34, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(3,4-dimethylphenyl)-4-oxo-2-propan-2-ylthieno[2,3-d]pyrimidin-3-yl]propanoic acid is sourced from PubChem (CID 28899852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).