2-[4-[6-[2-(6-methyl-1-benzothiophen-5-yl)ethylamino]pyrimidin-4-yl]-2-methylsulfanylphenyl]acetic acid

C24H23N3O2S2 — CID 150261624

About 2-[4-[6-[2-(6-methyl-1-benzothiophen-5-yl)ethylamino]pyrimidin-4-yl]-2-methylsulfanylphenyl]acetic acid

2-[4-[6-[2-(6-methyl-1-benzothiophen-5-yl)ethylamino]pyrimidin-4-yl]-2-methylsulfanylphenyl]acetic acid (PubChem CID 150261624) has the molecular formula C24H23N3O2S2 and a molecular weight of 449.60 g/mol. Its IUPAC name is 2-[4-[6-[2-(6-methyl-1-benzothiophen-5-yl)ethylamino]pyrimidin-4-yl]-2-methylsulfanylphenyl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[6-[2-(6-methyl-1-benzothiophen-5-yl)ethylamino]pyrimidin-4-yl]-2-methylsulfanylphenyl]acetic acid
• PubChem CID: 150261624
• Molecular Formula: C24H23N3O2S2
• Molecular Weight: 449.60 g/mol
• Exact Mass: 449.12
• IUPAC Name: 2-[4-[6-[2-(6-methyl-1-benzothiophen-5-yl)ethylamino]pyrimidin-4-yl]-2-methylsulfanylphenyl]acetic acid
• SMILES: CSc1cc(-c2cc(NCCc3cc4ccsc4cc3C)ncn2)ccc1CC(=O)O
• InChI: InChI=1S/C24H23N3O2S2/c1-15-9-22-19(6-8-31-22)10-16(15)5-7-25-23-13-20(26-14-27-23)17-3-4-18(12-24(28)29)21(11-17)30-2/h3-4,6,8-11,13-14H,5,7,12H2,1-2H3,(H,28,29)(H,25,26,27)
• InChIKey: GBRFJGNOUUYSTF-UHFFFAOYSA-N
• XLogP: 5.67
• TPSA: 75.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	449.60
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[4-[6-[2-(6-methyl-1-benzothiophen-5-yl)ethylamino]pyrimidin-4-yl]-2-methylsulfanylphenyl]acetic acid?

The IUPAC name of 2-[4-[6-[2-(6-methyl-1-benzothiophen-5-yl)ethylamino]pyrimidin-4-yl]-2-methylsulfanylphenyl]acetic acid (CID 150261624) is 2-[4-[6-[2-(6-methyl-1-benzothiophen-5-yl)ethylamino]pyrimidin-4-yl]-2-methylsulfanylphenyl]acetic acid.

What is the SMILES notation for 2-[4-[6-[2-(6-methyl-1-benzothiophen-5-yl)ethylamino]pyrimidin-4-yl]-2-methylsulfanylphenyl]acetic acid?

The canonical SMILES for 2-[4-[6-[2-(6-methyl-1-benzothiophen-5-yl)ethylamino]pyrimidin-4-yl]-2-methylsulfanylphenyl]acetic acid is CSc1cc(-c2cc(NCCc3cc4ccsc4cc3C)ncn2)ccc1CC(=O)O.

What is the InChIKey of 2-[4-[6-[2-(6-methyl-1-benzothiophen-5-yl)ethylamino]pyrimidin-4-yl]-2-methylsulfanylphenyl]acetic acid?

The InChIKey is GBRFJGNOUUYSTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O2S2/c1-15-9-22-19(6-8-31-22)10-16(15)5-7-25-23-13-20(26-14-27-23)17-3-4-18(12-24(28)29)21(11-17)30-2/h3-4,6,8-11,13-14H,5,7,12H2,1-2H3,(H,28,29)(H,25,26,27).

What are the key properties of 2-[4-[6-[2-(6-methyl-1-benzothiophen-5-yl)ethylamino]pyrimidin-4-yl]-2-methylsulfanylphenyl]acetic acid?

2-[4-[6-[2-(6-methyl-1-benzothiophen-5-yl)ethylamino]pyrimidin-4-yl]-2-methylsulfanylphenyl]acetic acid has a molecular weight of 449.60 g/mol, XLogP of 5.67, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[6-[2-(6-methyl-1-benzothiophen-5-yl)ethylamino]pyrimidin-4-yl]-2-methylsulfanylphenyl]acetic acid is sourced from PubChem (CID 150261624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).