2-[[5-(3-chloro-2-methylphenyl)-6-ethylthieno[2,3-d]pyrimidin-4-yl]amino]-2-methyl-3-phenylpropanoic acid

C₂₅H₂₄ClN₃O₂S — CID 135340038

About 2-[[5-(3-chloro-2-methylphenyl)-6-ethylthieno[2,3-d]pyrimidin-4-yl]amino]-2-methyl-3-phenylpropanoic acid

2-[[5-(3-chloro-2-methylphenyl)-6-ethylthieno[2,3-d]pyrimidin-4-yl]amino]-2-methyl-3-phenylpropanoic acid (PubChem CID 135340038) has the molecular formula C₂₅H₂₄ClN₃O₂S and a molecular weight of 466.01 g/mol. Its IUPAC name is 2-[[5-(3-chloro-2-methylphenyl)-6-ethylthieno[2,3-d]pyrimidin-4-yl]amino]-2-methyl-3-phenylpropanoic acid.

Molecular Properties

• Compound Name: 2-[[5-(3-chloro-2-methylphenyl)-6-ethylthieno[2,3-d]pyrimidin-4-yl]amino]-2-methyl-3-phenylpropanoic acid
• PubChem CID: 135340038
• Molecular Formula: C₂₅H₂₄ClN₃O₂S
• Molecular Weight: 466.01 g/mol
• Exact Mass: 465.13
• IUPAC Name: 2-[[5-(3-chloro-2-methylphenyl)-6-ethylthieno[2,3-d]pyrimidin-4-yl]amino]-2-methyl-3-phenylpropanoic acid
• SMILES: CCc1sc2ncnc(NC(C)(Cc3ccccc3)C(=O)O)c2c1-c1cccc(Cl)c1C
• InChI: InChI=1S/C25H24ClN3O2S/c1-4-19-20(17-11-8-12-18(26)15(17)2)21-22(27-14-28-23(21)32-19)29-25(3,24(30)31)13-16-9-6-5-7-10-16/h5-12,14H,4,13H2,1-3H3,(H,30,31)(H,27,28,29)
• InChIKey: AVCPGNFMYFDZFP-UHFFFAOYSA-N
• XLogP: 6.38
• TPSA: 75.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.01
LogP ≤ 5	6.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(3-chloro-2-methylphenyl)-6-ethylthieno[2,3-d]pyrimidin-4-yl]amino]-2-methyl-3-phenylpropanoic acid?

The IUPAC name of 2-[[5-(3-chloro-2-methylphenyl)-6-ethylthieno[2,3-d]pyrimidin-4-yl]amino]-2-methyl-3-phenylpropanoic acid (CID 135340038) is 2-[[5-(3-chloro-2-methylphenyl)-6-ethylthieno[2,3-d]pyrimidin-4-yl]amino]-2-methyl-3-phenylpropanoic acid.

What is the SMILES notation for 2-[[5-(3-chloro-2-methylphenyl)-6-ethylthieno[2,3-d]pyrimidin-4-yl]amino]-2-methyl-3-phenylpropanoic acid?

The canonical SMILES for 2-[[5-(3-chloro-2-methylphenyl)-6-ethylthieno[2,3-d]pyrimidin-4-yl]amino]-2-methyl-3-phenylpropanoic acid is CCc1sc2ncnc(NC(C)(Cc3ccccc3)C(=O)O)c2c1-c1cccc(Cl)c1C.

What is the InChIKey of 2-[[5-(3-chloro-2-methylphenyl)-6-ethylthieno[2,3-d]pyrimidin-4-yl]amino]-2-methyl-3-phenylpropanoic acid?

The InChIKey is AVCPGNFMYFDZFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClN3O2S/c1-4-19-20(17-11-8-12-18(26)15(17)2)21-22(27-14-28-23(21)32-19)29-25(3,24(30)31)13-16-9-6-5-7-10-16/h5-12,14H,4,13H2,1-3H3,(H,30,31)(H,27,28,29).

What are the key properties of 2-[[5-(3-chloro-2-methylphenyl)-6-ethylthieno[2,3-d]pyrimidin-4-yl]amino]-2-methyl-3-phenylpropanoic acid?

2-[[5-(3-chloro-2-methylphenyl)-6-ethylthieno[2,3-d]pyrimidin-4-yl]amino]-2-methyl-3-phenylpropanoic acid has a molecular weight of 466.01 g/mol, XLogP of 6.38, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-(3-chloro-2-methylphenyl)-6-ethylthieno[2,3-d]pyrimidin-4-yl]amino]-2-methyl-3-phenylpropanoic acid is sourced from PubChem (CID 135340038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 135340038 — identifiers, structure, computed properties (public domain)

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