2-[(2-benzyl-6-methylthieno[2,3-d]pyrimidin-4-yl)amino]-3-(1H-indol-3-yl)propanoic acid

C25H22N4O2S — CID 91965079

About 2-[(2-benzyl-6-methylthieno[2,3-d]pyrimidin-4-yl)amino]-3-(1H-indol-3-yl)propanoic acid

2-[(2-benzyl-6-methylthieno[2,3-d]pyrimidin-4-yl)amino]-3-(1H-indol-3-yl)propanoic acid (PubChem CID 91965079) has the molecular formula C25H22N4O2S and a molecular weight of 442.54 g/mol. Its IUPAC name is 2-[(2-benzyl-6-methylthieno[2,3-d]pyrimidin-4-yl)amino]-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

• Compound Name: 2-[(2-benzyl-6-methylthieno[2,3-d]pyrimidin-4-yl)amino]-3-(1H-indol-3-yl)propanoic acid
• PubChem CID: 91965079
• Molecular Formula: C25H22N4O2S
• Molecular Weight: 442.54 g/mol
• Exact Mass: 442.15
• IUPAC Name: 2-[(2-benzyl-6-methylthieno[2,3-d]pyrimidin-4-yl)amino]-3-(1H-indol-3-yl)propanoic acid
• SMILES: Cc1cc2c(NC(Cc3c[nH]c4ccccc34)C(=O)O)nc(Cc3ccccc3)nc2s1
• InChI: InChI=1S/C25H22N4O2S/c1-15-11-19-23(28-22(29-24(19)32-15)12-16-7-3-2-4-8-16)27-21(25(30)31)13-17-14-26-20-10-6-5-9-18(17)20/h2-11,14,21,26H,12-13H2,1H3,(H,30,31)(H,27,28,29)
• InChIKey: YLMGLQGCKJOJQQ-UHFFFAOYSA-N
• XLogP: 5.18
• TPSA: 90.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	442.54
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[(2-benzyl-6-methylthieno[2,3-d]pyrimidin-4-yl)amino]-3-(1H-indol-3-yl)propanoic acid?

The IUPAC name of 2-[(2-benzyl-6-methylthieno[2,3-d]pyrimidin-4-yl)amino]-3-(1H-indol-3-yl)propanoic acid (CID 91965079) is 2-[(2-benzyl-6-methylthieno[2,3-d]pyrimidin-4-yl)amino]-3-(1H-indol-3-yl)propanoic acid.

What is the SMILES notation for 2-[(2-benzyl-6-methylthieno[2,3-d]pyrimidin-4-yl)amino]-3-(1H-indol-3-yl)propanoic acid?

The canonical SMILES for 2-[(2-benzyl-6-methylthieno[2,3-d]pyrimidin-4-yl)amino]-3-(1H-indol-3-yl)propanoic acid is Cc1cc2c(NC(Cc3c[nH]c4ccccc34)C(=O)O)nc(Cc3ccccc3)nc2s1.

What is the InChIKey of 2-[(2-benzyl-6-methylthieno[2,3-d]pyrimidin-4-yl)amino]-3-(1H-indol-3-yl)propanoic acid?

The InChIKey is YLMGLQGCKJOJQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O2S/c1-15-11-19-23(28-22(29-24(19)32-15)12-16-7-3-2-4-8-16)27-21(25(30)31)13-17-14-26-20-10-6-5-9-18(17)20/h2-11,14,21,26H,12-13H2,1H3,(H,30,31)(H,27,28,29).

What are the key properties of 2-[(2-benzyl-6-methylthieno[2,3-d]pyrimidin-4-yl)amino]-3-(1H-indol-3-yl)propanoic acid?

2-[(2-benzyl-6-methylthieno[2,3-d]pyrimidin-4-yl)amino]-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 442.54 g/mol, XLogP of 5.18, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2-benzyl-6-methylthieno[2,3-d]pyrimidin-4-yl)amino]-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 91965079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).