(2R)-2-[(6-ethyl-5-naphthalen-1-ylthieno[2,3-d]pyrimidin-4-yl)amino]-3-phenylpropanoic acid

C27H23N3O2S — CID 135340293

About (2R)-2-[(6-ethyl-5-naphthalen-1-ylthieno[2,3-d]pyrimidin-4-yl)amino]-3-phenylpropanoic acid

(2R)-2-[(6-ethyl-5-naphthalen-1-ylthieno[2,3-d]pyrimidin-4-yl)amino]-3-phenylpropanoic acid (PubChem CID 135340293) has the molecular formula C27H23N3O2S and a molecular weight of 453.57 g/mol. Its IUPAC name is (2R)-2-[(6-ethyl-5-naphthalen-1-ylthieno[2,3-d]pyrimidin-4-yl)amino]-3-phenylpropanoic acid.

Molecular Properties

• Compound Name: (2R)-2-[(6-ethyl-5-naphthalen-1-ylthieno[2,3-d]pyrimidin-4-yl)amino]-3-phenylpropanoic acid
• PubChem CID: 135340293
• Molecular Formula: C27H23N3O2S
• Molecular Weight: 453.57 g/mol
• Exact Mass: 453.15
• IUPAC Name: (2R)-2-[(6-ethyl-5-naphthalen-1-ylthieno[2,3-d]pyrimidin-4-yl)amino]-3-phenylpropanoic acid
• SMILES: CCc1sc2ncnc(N[C@H](Cc3ccccc3)C(=O)O)c2c1-c1cccc2ccccc12
• InChI: InChI=1S/C27H23N3O2S/c1-2-22-23(20-14-8-12-18-11-6-7-13-19(18)20)24-25(28-16-29-26(24)33-22)30-21(27(31)32)15-17-9-4-3-5-10-17/h3-14,16,21H,2,15H2,1H3,(H,31,32)(H,28,29,30)/t21-/m1/s1
• InChIKey: VWZVPGXFNWWTGT-OAQYLSRUSA-N
• XLogP: 6.18
• TPSA: 75.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	453.57
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(6-ethyl-5-naphthalen-1-ylthieno[2,3-d]pyrimidin-4-yl)amino]-3-phenylpropanoic acid?

The IUPAC name of (2R)-2-[(6-ethyl-5-naphthalen-1-ylthieno[2,3-d]pyrimidin-4-yl)amino]-3-phenylpropanoic acid (CID 135340293) is (2R)-2-[(6-ethyl-5-naphthalen-1-ylthieno[2,3-d]pyrimidin-4-yl)amino]-3-phenylpropanoic acid.

What is the SMILES notation for (2R)-2-[(6-ethyl-5-naphthalen-1-ylthieno[2,3-d]pyrimidin-4-yl)amino]-3-phenylpropanoic acid?

The canonical SMILES for (2R)-2-[(6-ethyl-5-naphthalen-1-ylthieno[2,3-d]pyrimidin-4-yl)amino]-3-phenylpropanoic acid is CCc1sc2ncnc(N[C@H](Cc3ccccc3)C(=O)O)c2c1-c1cccc2ccccc12.

What is the InChIKey of (2R)-2-[(6-ethyl-5-naphthalen-1-ylthieno[2,3-d]pyrimidin-4-yl)amino]-3-phenylpropanoic acid?

The InChIKey is VWZVPGXFNWWTGT-OAQYLSRUSA-N. The full InChI is InChI=1S/C27H23N3O2S/c1-2-22-23(20-14-8-12-18-11-6-7-13-19(18)20)24-25(28-16-29-26(24)33-22)30-21(27(31)32)15-17-9-4-3-5-10-17/h3-14,16,21H,2,15H2,1H3,(H,31,32)(H,28,29,30)/t21-/m1/s1.

What are the key properties of (2R)-2-[(6-ethyl-5-naphthalen-1-ylthieno[2,3-d]pyrimidin-4-yl)amino]-3-phenylpropanoic acid?

(2R)-2-[(6-ethyl-5-naphthalen-1-ylthieno[2,3-d]pyrimidin-4-yl)amino]-3-phenylpropanoic acid has a molecular weight of 453.57 g/mol, XLogP of 6.18, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[(6-ethyl-5-naphthalen-1-ylthieno[2,3-d]pyrimidin-4-yl)amino]-3-phenylpropanoic acid is sourced from PubChem (CID 135340293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).