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

C18H18N2O3S — CID 2792013

IUPAC2-[5-(3,4-dimethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoic acid
SMILESCCC(C(=O)O)n1cnc2scc(-c3ccc(C)c(C)c3)c2c1=O
InChIInChI=1S/C18H18N2O3S/c1-4-14(18(22)23)20-9-19-16-15(17(20)21)13(8-24-16)12-6-5-10(2)11(3)7-12/h5-9,14H,4H2,1-3H3,(H,22,23)
InChIKeyVRHVVZPZKNQPIZ-UHFFFAOYSA-N
MW342.42 g/mol
LogP3.78
Rot. Bonds4

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

2-[5-(3,4-dimethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoic acid (PubChem CID 2792013) has the molecular formula C18H18N2O3S and a molecular weight of 342.42 g/mol. Its IUPAC name is 2-[5-(3,4-dimethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoic acid.

Molecular Properties

Compound Name2-[5-(3,4-dimethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoic acid
PubChem CID2792013
Molecular FormulaC18H18N2O3S
Molecular Weight342.42 g/mol
Exact Mass342.10
IUPAC Name2-[5-(3,4-dimethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoic acid
SMILESCCC(C(=O)O)n1cnc2scc(-c3ccc(C)c(C)c3)c2c1=O
InChIInChI=1S/C18H18N2O3S/c1-4-14(18(22)23)20-9-19-16-15(17(20)21)13(8-24-16)12-6-5-10(2)11(3)7-12/h5-9,14H,4H2,1-3H3,(H,22,23)
InChIKeyVRHVVZPZKNQPIZ-UHFFFAOYSA-N
XLogP3.78
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[5-(3,4-dimethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoic acid?
The IUPAC name of 2-[5-(3,4-dimethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoic acid (CID 2792013) is 2-[5-(3,4-dimethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoic acid.
What is the SMILES notation for 2-[5-(3,4-dimethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoic acid?
The canonical SMILES for 2-[5-(3,4-dimethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoic acid is CCC(C(=O)O)n1cnc2scc(-c3ccc(C)c(C)c3)c2c1=O.
What is the InChIKey of 2-[5-(3,4-dimethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoic acid?
The InChIKey is VRHVVZPZKNQPIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O3S/c1-4-14(18(22)23)20-9-19-16-15(17(20)21)13(8-24-16)12-6-5-10(2)11(3)7-12/h5-9,14H,4H2,1-3H3,(H,22,23).
What are the key properties of 2-[5-(3,4-dimethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoic acid?
2-[5-(3,4-dimethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoic acid has a molecular weight of 342.42 g/mol, XLogP of 3.78, 4 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]butanoic acid is sourced from PubChem (CID 2792013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).