4-[(2-methylthieno[2,3-d]pyrimidin-4-yl)oxymethyl]-2-propan-2-ylbenzoic acid

C₁₈H₁₈N₂O₃S — CID 171784132

About 4-[(2-methylthieno[2,3-d]pyrimidin-4-yl)oxymethyl]-2-propan-2-ylbenzoic acid

4-[(2-methylthieno[2,3-d]pyrimidin-4-yl)oxymethyl]-2-propan-2-ylbenzoic acid (PubChem CID 171784132) has the molecular formula C₁₈H₁₈N₂O₃S and a molecular weight of 342.42 g/mol. Its IUPAC name is 4-[(2-methylthieno[2,3-d]pyrimidin-4-yl)oxymethyl]-2-propan-2-ylbenzoic acid.

Molecular Properties

• Compound Name: 4-[(2-methylthieno[2,3-d]pyrimidin-4-yl)oxymethyl]-2-propan-2-ylbenzoic acid
• PubChem CID: 171784132
• Molecular Formula: C₁₈H₁₈N₂O₃S
• Molecular Weight: 342.42 g/mol
• Exact Mass: 342.10
• IUPAC Name: 4-[(2-methylthieno[2,3-d]pyrimidin-4-yl)oxymethyl]-2-propan-2-ylbenzoic acid
• SMILES: Cc1nc(OCc2ccc(C(=O)O)c(C(C)C)c2)c2ccsc2n1
• InChI: InChI=1S/C18H18N2O3S/c1-10(2)15-8-12(4-5-13(15)18(21)22)9-23-16-14-6-7-24-17(14)20-11(3)19-16/h4-8,10H,9H2,1-3H3,(H,21,22)
• InChIKey: OGTGDQDKDUMPEU-UHFFFAOYSA-N
• XLogP: 4.40
• TPSA: 72.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	342.42
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[(2-methylthieno[2,3-d]pyrimidin-4-yl)oxymethyl]-2-propan-2-ylbenzoic acid?

The IUPAC name of 4-[(2-methylthieno[2,3-d]pyrimidin-4-yl)oxymethyl]-2-propan-2-ylbenzoic acid (CID 171784132) is 4-[(2-methylthieno[2,3-d]pyrimidin-4-yl)oxymethyl]-2-propan-2-ylbenzoic acid.

What is the SMILES notation for 4-[(2-methylthieno[2,3-d]pyrimidin-4-yl)oxymethyl]-2-propan-2-ylbenzoic acid?

The canonical SMILES for 4-[(2-methylthieno[2,3-d]pyrimidin-4-yl)oxymethyl]-2-propan-2-ylbenzoic acid is Cc1nc(OCc2ccc(C(=O)O)c(C(C)C)c2)c2ccsc2n1.

What is the InChIKey of 4-[(2-methylthieno[2,3-d]pyrimidin-4-yl)oxymethyl]-2-propan-2-ylbenzoic acid?

The InChIKey is OGTGDQDKDUMPEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O3S/c1-10(2)15-8-12(4-5-13(15)18(21)22)9-23-16-14-6-7-24-17(14)20-11(3)19-16/h4-8,10H,9H2,1-3H3,(H,21,22).

What are the key properties of 4-[(2-methylthieno[2,3-d]pyrimidin-4-yl)oxymethyl]-2-propan-2-ylbenzoic acid?

4-[(2-methylthieno[2,3-d]pyrimidin-4-yl)oxymethyl]-2-propan-2-ylbenzoic acid has a molecular weight of 342.42 g/mol, XLogP of 4.40, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2-methylthieno[2,3-d]pyrimidin-4-yl)oxymethyl]-2-propan-2-ylbenzoic acid is sourced from PubChem (CID 171784132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 171784132 — identifiers, structure, computed properties (public domain)

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