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

C17H16N2O3S — CID 2792007

IUPAC2-[5-(3,4-dimethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoic acid
SMILESCc1ccc(-c2csc3ncn(C(C)C(=O)O)c(=O)c23)cc1C
InChIInChI=1S/C17H16N2O3S/c1-9-4-5-12(6-10(9)2)13-7-23-15-14(13)16(20)19(8-18-15)11(3)17(21)22/h4-8,11H,1-3H3,(H,21,22)
InChIKeyAQBHNBFOXYLAJF-UHFFFAOYSA-N
MW328.39 g/mol
LogP3.39
Rot. Bonds3

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

2-[5-(3,4-dimethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoic acid (PubChem CID 2792007) has the molecular formula C17H16N2O3S and a molecular weight of 328.39 g/mol. Its IUPAC name is 2-[5-(3,4-dimethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoic acid.

Molecular Properties

Compound Name2-[5-(3,4-dimethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoic acid
PubChem CID2792007
Molecular FormulaC17H16N2O3S
Molecular Weight328.39 g/mol
Exact Mass328.09
IUPAC Name2-[5-(3,4-dimethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoic acid
SMILESCc1ccc(-c2csc3ncn(C(C)C(=O)O)c(=O)c23)cc1C
InChIInChI=1S/C17H16N2O3S/c1-9-4-5-12(6-10(9)2)13-7-23-15-14(13)16(20)19(8-18-15)11(3)17(21)22/h4-8,11H,1-3H3,(H,21,22)
InChIKeyAQBHNBFOXYLAJF-UHFFFAOYSA-N
XLogP3.39
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.39
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(3,4-dimethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoic acid?
The IUPAC name of 2-[5-(3,4-dimethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoic acid (CID 2792007) is 2-[5-(3,4-dimethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoic acid.
What is the SMILES notation for 2-[5-(3,4-dimethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoic acid?
The canonical SMILES for 2-[5-(3,4-dimethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoic acid is Cc1ccc(-c2csc3ncn(C(C)C(=O)O)c(=O)c23)cc1C.
What is the InChIKey of 2-[5-(3,4-dimethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoic acid?
The InChIKey is AQBHNBFOXYLAJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O3S/c1-9-4-5-12(6-10(9)2)13-7-23-15-14(13)16(20)19(8-18-15)11(3)17(21)22/h4-8,11H,1-3H3,(H,21,22).
What are the key properties of 2-[5-(3,4-dimethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoic acid?
2-[5-(3,4-dimethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoic acid has a molecular weight of 328.39 g/mol, XLogP of 3.39, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(3,4-dimethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoic acid is sourced from PubChem (CID 2792007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).