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

C24H21N5O2S — CID 135340121

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

2-[(6-ethyl-5-naphthalen-1-ylthieno[2,3-d]pyrimidin-4-yl)amino]-3-(1H-imidazol-5-yl)propanoic acid (PubChem CID 135340121) has the molecular formula C24H21N5O2S and a molecular weight of 443.53 g/mol. Its IUPAC name is 2-[(6-ethyl-5-naphthalen-1-ylthieno[2,3-d]pyrimidin-4-yl)amino]-3-(1H-imidazol-5-yl)propanoic acid.

Molecular Properties

• Compound Name: 2-[(6-ethyl-5-naphthalen-1-ylthieno[2,3-d]pyrimidin-4-yl)amino]-3-(1H-imidazol-5-yl)propanoic acid
• PubChem CID: 135340121
• Molecular Formula: C24H21N5O2S
• Molecular Weight: 443.53 g/mol
• Exact Mass: 443.14
• IUPAC Name: 2-[(6-ethyl-5-naphthalen-1-ylthieno[2,3-d]pyrimidin-4-yl)amino]-3-(1H-imidazol-5-yl)propanoic acid
• SMILES: CCc1sc2ncnc(NC(Cc3cnc[nH]3)C(=O)O)c2c1-c1cccc2ccccc12
• InChI: InChI=1S/C24H21N5O2S/c1-2-19-20(17-9-5-7-14-6-3-4-8-16(14)17)21-22(27-13-28-23(21)32-19)29-18(24(30)31)10-15-11-25-12-26-15/h3-9,11-13,18H,2,10H2,1H3,(H,25,26)(H,30,31)(H,27,28,29)
• InChIKey: OVSRCZNTVZDMGY-UHFFFAOYSA-N
• XLogP: 4.90
• TPSA: 103.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	443.53
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[(6-ethyl-5-naphthalen-1-ylthieno[2,3-d]pyrimidin-4-yl)amino]-3-(1H-imidazol-5-yl)propanoic acid (CID 135340121) is 2-[(6-ethyl-5-naphthalen-1-ylthieno[2,3-d]pyrimidin-4-yl)amino]-3-(1H-imidazol-5-yl)propanoic acid.

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

The canonical SMILES for 2-[(6-ethyl-5-naphthalen-1-ylthieno[2,3-d]pyrimidin-4-yl)amino]-3-(1H-imidazol-5-yl)propanoic acid is CCc1sc2ncnc(NC(Cc3cnc[nH]3)C(=O)O)c2c1-c1cccc2ccccc12.

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

The InChIKey is OVSRCZNTVZDMGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N5O2S/c1-2-19-20(17-9-5-7-14-6-3-4-8-16(14)17)21-22(27-13-28-23(21)32-19)29-18(24(30)31)10-15-11-25-12-26-15/h3-9,11-13,18H,2,10H2,1H3,(H,25,26)(H,30,31)(H,27,28,29).

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

2-[(6-ethyl-5-naphthalen-1-ylthieno[2,3-d]pyrimidin-4-yl)amino]-3-(1H-imidazol-5-yl)propanoic acid has a molecular weight of 443.53 g/mol, XLogP of 4.90, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(6-ethyl-5-naphthalen-1-ylthieno[2,3-d]pyrimidin-4-yl)amino]-3-(1H-imidazol-5-yl)propanoic acid is sourced from PubChem (CID 135340121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).