5-[2-(3-methylanilino)pyrimidin-4-yl]-2,3-dihydrothiophene-2-carboxylic acid

C16H15N3O2S — CID 71196969

IUPAC5-[2-(3-methylanilino)pyrimidin-4-yl]-2,3-dihydrothiophene-2-carboxylic acid
SMILESCc1cccc(Nc2nccc(C3=CCC(C(=O)O)S3)n2)c1
InChIInChI=1S/C16H15N3O2S/c1-10-3-2-4-11(9-10)18-16-17-8-7-12(19-16)13-5-6-14(22-13)15(20)21/h2-5,7-9,14H,6H2,1H3,(H,20,21)(H,17,18,19)
InChIKeyLELZENWIDSFVEV-UHFFFAOYSA-N
MW313.38 g/mol
LogP3.46
Rot. Bonds4

About 5-[2-(3-methylanilino)pyrimidin-4-yl]-2,3-dihydrothiophene-2-carboxylic acid

5-[2-(3-methylanilino)pyrimidin-4-yl]-2,3-dihydrothiophene-2-carboxylic acid (PubChem CID 71196969) has the molecular formula C16H15N3O2S and a molecular weight of 313.38 g/mol. Its IUPAC name is 5-[2-(3-methylanilino)pyrimidin-4-yl]-2,3-dihydrothiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[2-(3-methylanilino)pyrimidin-4-yl]-2,3-dihydrothiophene-2-carboxylic acid
PubChem CID71196969
Molecular FormulaC16H15N3O2S
Molecular Weight313.38 g/mol
Exact Mass313.09
IUPAC Name5-[2-(3-methylanilino)pyrimidin-4-yl]-2,3-dihydrothiophene-2-carboxylic acid
SMILESCc1cccc(Nc2nccc(C3=CCC(C(=O)O)S3)n2)c1
InChIInChI=1S/C16H15N3O2S/c1-10-3-2-4-11(9-10)18-16-17-8-7-12(19-16)13-5-6-14(22-13)15(20)21/h2-5,7-9,14H,6H2,1H3,(H,20,21)(H,17,18,19)
InChIKeyLELZENWIDSFVEV-UHFFFAOYSA-N
XLogP3.46
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 5-[2-(3-methylanilino)pyrimidin-4-yl]-2,3-dihydrothiophene-2-carboxylic 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 5-[2-(3-methylanilino)pyrimidin-4-yl]-2,3-dihydrothiophene-2-carboxylic acid?
The IUPAC name of 5-[2-(3-methylanilino)pyrimidin-4-yl]-2,3-dihydrothiophene-2-carboxylic acid (CID 71196969) is 5-[2-(3-methylanilino)pyrimidin-4-yl]-2,3-dihydrothiophene-2-carboxylic acid.
What is the SMILES notation for 5-[2-(3-methylanilino)pyrimidin-4-yl]-2,3-dihydrothiophene-2-carboxylic acid?
The canonical SMILES for 5-[2-(3-methylanilino)pyrimidin-4-yl]-2,3-dihydrothiophene-2-carboxylic acid is Cc1cccc(Nc2nccc(C3=CCC(C(=O)O)S3)n2)c1.
What is the InChIKey of 5-[2-(3-methylanilino)pyrimidin-4-yl]-2,3-dihydrothiophene-2-carboxylic acid?
The InChIKey is LELZENWIDSFVEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O2S/c1-10-3-2-4-11(9-10)18-16-17-8-7-12(19-16)13-5-6-14(22-13)15(20)21/h2-5,7-9,14H,6H2,1H3,(H,20,21)(H,17,18,19).
What are the key properties of 5-[2-(3-methylanilino)pyrimidin-4-yl]-2,3-dihydrothiophene-2-carboxylic acid?
5-[2-(3-methylanilino)pyrimidin-4-yl]-2,3-dihydrothiophene-2-carboxylic acid has a molecular weight of 313.38 g/mol, XLogP of 3.46, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(3-methylanilino)pyrimidin-4-yl]-2,3-dihydrothiophene-2-carboxylic acid is sourced from PubChem (CID 71196969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).