4-(benzotriazol-1-yloxy)-1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]butan-1-one;5-(benzotriazol-1-yloxy)pentan-2-one

C33H38N10O4S — CID 162132589

About 4-(benzotriazol-1-yloxy)-1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]butan-1-one;5-(benzotriazol-1-yloxy)pentan-2-one

4-(benzotriazol-1-yloxy)-1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]butan-1-one;5-(benzotriazol-1-yloxy)pentan-2-one (PubChem CID 162132589) has the molecular formula C33H38N10O4S and a molecular weight of 670.80 g/mol. Its IUPAC name is 4-(benzotriazol-1-yloxy)-1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]butan-1-one;5-(benzotriazol-1-yloxy)pentan-2-one.

Molecular Properties

• Compound Name: 4-(benzotriazol-1-yloxy)-1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]butan-1-one;5-(benzotriazol-1-yloxy)pentan-2-one
• PubChem CID: 162132589
• Molecular Formula: C33H38N10O4S
• Molecular Weight: 670.80 g/mol
• Exact Mass: 670.28
• IUPAC Name: 4-(benzotriazol-1-yloxy)-1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]butan-1-one;5-(benzotriazol-1-yloxy)pentan-2-one
• SMILES: CC(=O)CCCOn1nnc2ccccc21.CCc1cc2c(N3CCN(C(=O)CCCOn4nnc5ccccc54)CC3)ncnc2s1
• InChI: InChI=1S/C22H25N7O2S.C11H13N3O2/c1-2-16-14-17-21(23-15-24-22(17)32-16)28-11-9-27(10-12-28)20(30)8-5-13-31-29-19-7-4-3-6-18(19)25-26-29;1-9(15)5-4-8-16-14-11-7-3-2-6-10(11)12-13-14/h3-4,6-7,14-15H,2,5,8-13H2,1H3;2-3,6-7H,4-5,8H2,1H3
• InChIKey: ZIVYIDOHGLLOLE-UHFFFAOYSA-N
• XLogP: 3.79
• TPSA: 146.28 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	670.80
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(benzotriazol-1-yloxy)-1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]butan-1-one;5-(benzotriazol-1-yloxy)pentan-2-one?

The IUPAC name of 4-(benzotriazol-1-yloxy)-1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]butan-1-one;5-(benzotriazol-1-yloxy)pentan-2-one (CID 162132589) is 4-(benzotriazol-1-yloxy)-1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]butan-1-one;5-(benzotriazol-1-yloxy)pentan-2-one.

What is the SMILES notation for 4-(benzotriazol-1-yloxy)-1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]butan-1-one;5-(benzotriazol-1-yloxy)pentan-2-one?

The canonical SMILES for 4-(benzotriazol-1-yloxy)-1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]butan-1-one;5-(benzotriazol-1-yloxy)pentan-2-one is CC(=O)CCCOn1nnc2ccccc21.CCc1cc2c(N3CCN(C(=O)CCCOn4nnc5ccccc54)CC3)ncnc2s1.

What is the InChIKey of 4-(benzotriazol-1-yloxy)-1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]butan-1-one;5-(benzotriazol-1-yloxy)pentan-2-one?

The InChIKey is ZIVYIDOHGLLOLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N7O2S.C11H13N3O2/c1-2-16-14-17-21(23-15-24-22(17)32-16)28-11-9-27(10-12-28)20(30)8-5-13-31-29-19-7-4-3-6-18(19)25-26-29;1-9(15)5-4-8-16-14-11-7-3-2-6-10(11)12-13-14/h3-4,6-7,14-15H,2,5,8-13H2,1H3;2-3,6-7H,4-5,8H2,1H3.

What are the key properties of 4-(benzotriazol-1-yloxy)-1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]butan-1-one;5-(benzotriazol-1-yloxy)pentan-2-one?

4-(benzotriazol-1-yloxy)-1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]butan-1-one;5-(benzotriazol-1-yloxy)pentan-2-one has a molecular weight of 670.80 g/mol, XLogP of 3.79, 12 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(benzotriazol-1-yloxy)-1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]butan-1-one;5-(benzotriazol-1-yloxy)pentan-2-one is sourced from PubChem (CID 162132589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).