2-ethoxy-2-[4-[(6-methyl-5-prop-2-enyl-2-thiophen-3-ylpyrimidin-4-yl)amino]phenyl]acetic acid

C22H23N3O3S — CID 58775311

About 2-ethoxy-2-[4-[(6-methyl-5-prop-2-enyl-2-thiophen-3-ylpyrimidin-4-yl)amino]phenyl]acetic acid

2-ethoxy-2-[4-[(6-methyl-5-prop-2-enyl-2-thiophen-3-ylpyrimidin-4-yl)amino]phenyl]acetic acid (PubChem CID 58775311) has the molecular formula C22H23N3O3S and a molecular weight of 409.51 g/mol. Its IUPAC name is 2-ethoxy-2-[4-[(6-methyl-5-prop-2-enyl-2-thiophen-3-ylpyrimidin-4-yl)amino]phenyl]acetic acid.

Molecular Properties

• Compound Name: 2-ethoxy-2-[4-[(6-methyl-5-prop-2-enyl-2-thiophen-3-ylpyrimidin-4-yl)amino]phenyl]acetic acid
• PubChem CID: 58775311
• Molecular Formula: C22H23N3O3S
• Molecular Weight: 409.51 g/mol
• Exact Mass: 409.15
• IUPAC Name: 2-ethoxy-2-[4-[(6-methyl-5-prop-2-enyl-2-thiophen-3-ylpyrimidin-4-yl)amino]phenyl]acetic acid
• SMILES: C=CCc1c(C)nc(-c2ccsc2)nc1Nc1ccc(C(OCC)C(=O)O)cc1
• InChI: InChI=1S/C22H23N3O3S/c1-4-6-18-14(3)23-20(16-11-12-29-13-16)25-21(18)24-17-9-7-15(8-10-17)19(22(26)27)28-5-2/h4,7-13,19H,1,5-6H2,2-3H3,(H,26,27)(H,23,24,25)
• InChIKey: VSZWVRKXUALBJL-UHFFFAOYSA-N
• XLogP: 5.15
• TPSA: 84.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	409.51
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-2-[4-[(6-methyl-5-prop-2-enyl-2-thiophen-3-ylpyrimidin-4-yl)amino]phenyl]acetic acid?

The IUPAC name of 2-ethoxy-2-[4-[(6-methyl-5-prop-2-enyl-2-thiophen-3-ylpyrimidin-4-yl)amino]phenyl]acetic acid (CID 58775311) is 2-ethoxy-2-[4-[(6-methyl-5-prop-2-enyl-2-thiophen-3-ylpyrimidin-4-yl)amino]phenyl]acetic acid.

What is the SMILES notation for 2-ethoxy-2-[4-[(6-methyl-5-prop-2-enyl-2-thiophen-3-ylpyrimidin-4-yl)amino]phenyl]acetic acid?

The canonical SMILES for 2-ethoxy-2-[4-[(6-methyl-5-prop-2-enyl-2-thiophen-3-ylpyrimidin-4-yl)amino]phenyl]acetic acid is C=CCc1c(C)nc(-c2ccsc2)nc1Nc1ccc(C(OCC)C(=O)O)cc1.

What is the InChIKey of 2-ethoxy-2-[4-[(6-methyl-5-prop-2-enyl-2-thiophen-3-ylpyrimidin-4-yl)amino]phenyl]acetic acid?

The InChIKey is VSZWVRKXUALBJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O3S/c1-4-6-18-14(3)23-20(16-11-12-29-13-16)25-21(18)24-17-9-7-15(8-10-17)19(22(26)27)28-5-2/h4,7-13,19H,1,5-6H2,2-3H3,(H,26,27)(H,23,24,25).

What are the key properties of 2-ethoxy-2-[4-[(6-methyl-5-prop-2-enyl-2-thiophen-3-ylpyrimidin-4-yl)amino]phenyl]acetic acid?

2-ethoxy-2-[4-[(6-methyl-5-prop-2-enyl-2-thiophen-3-ylpyrimidin-4-yl)amino]phenyl]acetic acid has a molecular weight of 409.51 g/mol, XLogP of 5.15, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethoxy-2-[4-[(6-methyl-5-prop-2-enyl-2-thiophen-3-ylpyrimidin-4-yl)amino]phenyl]acetic acid is sourced from PubChem (CID 58775311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).