3-ethoxy-5-[6-[2-(5-ethoxy-1,3-benzodioxol-4-yl)ethylamino]pyrimidin-4-yl]thiophene-2-carboxylic acid

C22H23N3O6S — CID 142473088

About 3-ethoxy-5-[6-[2-(5-ethoxy-1,3-benzodioxol-4-yl)ethylamino]pyrimidin-4-yl]thiophene-2-carboxylic acid

3-ethoxy-5-[6-[2-(5-ethoxy-1,3-benzodioxol-4-yl)ethylamino]pyrimidin-4-yl]thiophene-2-carboxylic acid (PubChem CID 142473088) has the molecular formula C22H23N3O6S and a molecular weight of 457.51 g/mol. Its IUPAC name is 3-ethoxy-5-[6-[2-(5-ethoxy-1,3-benzodioxol-4-yl)ethylamino]pyrimidin-4-yl]thiophene-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-ethoxy-5-[6-[2-(5-ethoxy-1,3-benzodioxol-4-yl)ethylamino]pyrimidin-4-yl]thiophene-2-carboxylic acid
• PubChem CID: 142473088
• Molecular Formula: C22H23N3O6S
• Molecular Weight: 457.51 g/mol
• Exact Mass: 457.13
• IUPAC Name: 3-ethoxy-5-[6-[2-(5-ethoxy-1,3-benzodioxol-4-yl)ethylamino]pyrimidin-4-yl]thiophene-2-carboxylic acid
• SMILES: CCOc1cc(-c2cc(NCCc3c(OCC)ccc4c3OCO4)ncn2)sc1C(=O)O
• InChI: InChI=1S/C22H23N3O6S/c1-3-28-15-5-6-16-20(31-12-30-16)13(15)7-8-23-19-9-14(24-11-25-19)18-10-17(29-4-2)21(32-18)22(26)27/h5-6,9-11H,3-4,7-8,12H2,1-2H3,(H,26,27)(H,23,24,25)
• InChIKey: XORUXRPBXGWXLP-UHFFFAOYSA-N
• XLogP: 4.08
• TPSA: 112.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	457.51
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-5-[6-[2-(5-ethoxy-1,3-benzodioxol-4-yl)ethylamino]pyrimidin-4-yl]thiophene-2-carboxylic acid?

The IUPAC name of 3-ethoxy-5-[6-[2-(5-ethoxy-1,3-benzodioxol-4-yl)ethylamino]pyrimidin-4-yl]thiophene-2-carboxylic acid (CID 142473088) is 3-ethoxy-5-[6-[2-(5-ethoxy-1,3-benzodioxol-4-yl)ethylamino]pyrimidin-4-yl]thiophene-2-carboxylic acid.

What is the SMILES notation for 3-ethoxy-5-[6-[2-(5-ethoxy-1,3-benzodioxol-4-yl)ethylamino]pyrimidin-4-yl]thiophene-2-carboxylic acid?

The canonical SMILES for 3-ethoxy-5-[6-[2-(5-ethoxy-1,3-benzodioxol-4-yl)ethylamino]pyrimidin-4-yl]thiophene-2-carboxylic acid is CCOc1cc(-c2cc(NCCc3c(OCC)ccc4c3OCO4)ncn2)sc1C(=O)O.

What is the InChIKey of 3-ethoxy-5-[6-[2-(5-ethoxy-1,3-benzodioxol-4-yl)ethylamino]pyrimidin-4-yl]thiophene-2-carboxylic acid?

The InChIKey is XORUXRPBXGWXLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O6S/c1-3-28-15-5-6-16-20(31-12-30-16)13(15)7-8-23-19-9-14(24-11-25-19)18-10-17(29-4-2)21(32-18)22(26)27/h5-6,9-11H,3-4,7-8,12H2,1-2H3,(H,26,27)(H,23,24,25).

What are the key properties of 3-ethoxy-5-[6-[2-(5-ethoxy-1,3-benzodioxol-4-yl)ethylamino]pyrimidin-4-yl]thiophene-2-carboxylic acid?

3-ethoxy-5-[6-[2-(5-ethoxy-1,3-benzodioxol-4-yl)ethylamino]pyrimidin-4-yl]thiophene-2-carboxylic acid has a molecular weight of 457.51 g/mol, XLogP of 4.08, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-ethoxy-5-[6-[2-(5-ethoxy-1,3-benzodioxol-4-yl)ethylamino]pyrimidin-4-yl]thiophene-2-carboxylic acid is sourced from PubChem (CID 142473088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).