4-[(2S)-4-[4-(benzotriazol-1-yloxy)butanoyl]-2-methylpiperazin-1-yl]-6-ethylthieno[2,3-d]pyrimidine-2-carboxylic acid

C24H27N7O4S — CID 58715091

About 4-[(2S)-4-[4-(benzotriazol-1-yloxy)butanoyl]-2-methylpiperazin-1-yl]-6-ethylthieno[2,3-d]pyrimidine-2-carboxylic acid

4-[(2S)-4-[4-(benzotriazol-1-yloxy)butanoyl]-2-methylpiperazin-1-yl]-6-ethylthieno[2,3-d]pyrimidine-2-carboxylic acid (PubChem CID 58715091) has the molecular formula C24H27N7O4S and a molecular weight of 509.59 g/mol. Its IUPAC name is 4-[(2S)-4-[4-(benzotriazol-1-yloxy)butanoyl]-2-methylpiperazin-1-yl]-6-ethylthieno[2,3-d]pyrimidine-2-carboxylic acid.

Molecular Properties

• Compound Name: 4-[(2S)-4-[4-(benzotriazol-1-yloxy)butanoyl]-2-methylpiperazin-1-yl]-6-ethylthieno[2,3-d]pyrimidine-2-carboxylic acid
• PubChem CID: 58715091
• Molecular Formula: C24H27N7O4S
• Molecular Weight: 509.59 g/mol
• Exact Mass: 509.18
• IUPAC Name: 4-[(2S)-4-[4-(benzotriazol-1-yloxy)butanoyl]-2-methylpiperazin-1-yl]-6-ethylthieno[2,3-d]pyrimidine-2-carboxylic acid
• SMILES: CCc1cc2c(N3CCN(C(=O)CCCOn4nnc5ccccc54)C[C@@H]3C)nc(C(=O)O)nc2s1
• InChI: InChI=1S/C24H27N7O4S/c1-3-16-13-17-22(25-21(24(33)34)26-23(17)36-16)30-11-10-29(14-15(30)2)20(32)9-6-12-35-31-19-8-5-4-7-18(19)27-28-31/h4-5,7-8,13,15H,3,6,9-12,14H2,1-2H3,(H,33,34)/t15-/m0/s1
• InChIKey: HSSNHNBZPBWIRQ-HNNXBMFYSA-N
• XLogP: 2.64
• TPSA: 126.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.59
LogP ≤ 5	2.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-4-[4-(benzotriazol-1-yloxy)butanoyl]-2-methylpiperazin-1-yl]-6-ethylthieno[2,3-d]pyrimidine-2-carboxylic acid?

The IUPAC name of 4-[(2S)-4-[4-(benzotriazol-1-yloxy)butanoyl]-2-methylpiperazin-1-yl]-6-ethylthieno[2,3-d]pyrimidine-2-carboxylic acid (CID 58715091) is 4-[(2S)-4-[4-(benzotriazol-1-yloxy)butanoyl]-2-methylpiperazin-1-yl]-6-ethylthieno[2,3-d]pyrimidine-2-carboxylic acid.

What is the SMILES notation for 4-[(2S)-4-[4-(benzotriazol-1-yloxy)butanoyl]-2-methylpiperazin-1-yl]-6-ethylthieno[2,3-d]pyrimidine-2-carboxylic acid?

The canonical SMILES for 4-[(2S)-4-[4-(benzotriazol-1-yloxy)butanoyl]-2-methylpiperazin-1-yl]-6-ethylthieno[2,3-d]pyrimidine-2-carboxylic acid is CCc1cc2c(N3CCN(C(=O)CCCOn4nnc5ccccc54)C[C@@H]3C)nc(C(=O)O)nc2s1.

What is the InChIKey of 4-[(2S)-4-[4-(benzotriazol-1-yloxy)butanoyl]-2-methylpiperazin-1-yl]-6-ethylthieno[2,3-d]pyrimidine-2-carboxylic acid?

The InChIKey is HSSNHNBZPBWIRQ-HNNXBMFYSA-N. The full InChI is InChI=1S/C24H27N7O4S/c1-3-16-13-17-22(25-21(24(33)34)26-23(17)36-16)30-11-10-29(14-15(30)2)20(32)9-6-12-35-31-19-8-5-4-7-18(19)27-28-31/h4-5,7-8,13,15H,3,6,9-12,14H2,1-2H3,(H,33,34)/t15-/m0/s1.

What are the key properties of 4-[(2S)-4-[4-(benzotriazol-1-yloxy)butanoyl]-2-methylpiperazin-1-yl]-6-ethylthieno[2,3-d]pyrimidine-2-carboxylic acid?

4-[(2S)-4-[4-(benzotriazol-1-yloxy)butanoyl]-2-methylpiperazin-1-yl]-6-ethylthieno[2,3-d]pyrimidine-2-carboxylic acid has a molecular weight of 509.59 g/mol, XLogP of 2.64, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2S)-4-[4-(benzotriazol-1-yloxy)butanoyl]-2-methylpiperazin-1-yl]-6-ethylthieno[2,3-d]pyrimidine-2-carboxylic acid is sourced from PubChem (CID 58715091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).