4-[6-[2-(2,7-dimethyl-1-benzothiophen-3-yl)ethylamino]pyrimidin-4-yl]-2-propan-2-ylsulfanylbenzoic acid

C26H27N3O2S2 — CID 150543276

About 4-[6-[2-(2,7-dimethyl-1-benzothiophen-3-yl)ethylamino]pyrimidin-4-yl]-2-propan-2-ylsulfanylbenzoic acid

4-[6-[2-(2,7-dimethyl-1-benzothiophen-3-yl)ethylamino]pyrimidin-4-yl]-2-propan-2-ylsulfanylbenzoic acid (PubChem CID 150543276) has the molecular formula C26H27N3O2S2 and a molecular weight of 477.66 g/mol. Its IUPAC name is 4-[6-[2-(2,7-dimethyl-1-benzothiophen-3-yl)ethylamino]pyrimidin-4-yl]-2-propan-2-ylsulfanylbenzoic acid.

Molecular Properties

• Compound Name: 4-[6-[2-(2,7-dimethyl-1-benzothiophen-3-yl)ethylamino]pyrimidin-4-yl]-2-propan-2-ylsulfanylbenzoic acid
• PubChem CID: 150543276
• Molecular Formula: C26H27N3O2S2
• Molecular Weight: 477.66 g/mol
• Exact Mass: 477.15
• IUPAC Name: 4-[6-[2-(2,7-dimethyl-1-benzothiophen-3-yl)ethylamino]pyrimidin-4-yl]-2-propan-2-ylsulfanylbenzoic acid
• SMILES: Cc1sc2c(C)cccc2c1CCNc1cc(-c2ccc(C(=O)O)c(SC(C)C)c2)ncn1
• InChI: InChI=1S/C26H27N3O2S2/c1-15(2)32-23-12-18(8-9-21(23)26(30)31)22-13-24(29-14-28-22)27-11-10-19-17(4)33-25-16(3)6-5-7-20(19)25/h5-9,12-15H,10-11H2,1-4H3,(H,30,31)(H,27,28,29)
• InChIKey: IGIISPLQKOROLC-UHFFFAOYSA-N
• XLogP: 6.83
• TPSA: 75.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.66
LogP ≤ 5	6.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[6-[2-(2,7-dimethyl-1-benzothiophen-3-yl)ethylamino]pyrimidin-4-yl]-2-propan-2-ylsulfanylbenzoic acid?

The IUPAC name of 4-[6-[2-(2,7-dimethyl-1-benzothiophen-3-yl)ethylamino]pyrimidin-4-yl]-2-propan-2-ylsulfanylbenzoic acid (CID 150543276) is 4-[6-[2-(2,7-dimethyl-1-benzothiophen-3-yl)ethylamino]pyrimidin-4-yl]-2-propan-2-ylsulfanylbenzoic acid.

What is the SMILES notation for 4-[6-[2-(2,7-dimethyl-1-benzothiophen-3-yl)ethylamino]pyrimidin-4-yl]-2-propan-2-ylsulfanylbenzoic acid?

The canonical SMILES for 4-[6-[2-(2,7-dimethyl-1-benzothiophen-3-yl)ethylamino]pyrimidin-4-yl]-2-propan-2-ylsulfanylbenzoic acid is Cc1sc2c(C)cccc2c1CCNc1cc(-c2ccc(C(=O)O)c(SC(C)C)c2)ncn1.

What is the InChIKey of 4-[6-[2-(2,7-dimethyl-1-benzothiophen-3-yl)ethylamino]pyrimidin-4-yl]-2-propan-2-ylsulfanylbenzoic acid?

The InChIKey is IGIISPLQKOROLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O2S2/c1-15(2)32-23-12-18(8-9-21(23)26(30)31)22-13-24(29-14-28-22)27-11-10-19-17(4)33-25-16(3)6-5-7-20(19)25/h5-9,12-15H,10-11H2,1-4H3,(H,30,31)(H,27,28,29).

What are the key properties of 4-[6-[2-(2,7-dimethyl-1-benzothiophen-3-yl)ethylamino]pyrimidin-4-yl]-2-propan-2-ylsulfanylbenzoic acid?

4-[6-[2-(2,7-dimethyl-1-benzothiophen-3-yl)ethylamino]pyrimidin-4-yl]-2-propan-2-ylsulfanylbenzoic acid has a molecular weight of 477.66 g/mol, XLogP of 6.83, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-[2-(2,7-dimethyl-1-benzothiophen-3-yl)ethylamino]pyrimidin-4-yl]-2-propan-2-ylsulfanylbenzoic acid is sourced from PubChem (CID 150543276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).