4-[di(propan-2-yl)amino]but-2-ynyl 7-oxo-8-phenylthieno[2,3-a]quinolizine-10-carboxylate

C28H28N2O3S — CID 19353666

About 4-[di(propan-2-yl)amino]but-2-ynyl 7-oxo-8-phenylthieno[2,3-a]quinolizine-10-carboxylate

4-[di(propan-2-yl)amino]but-2-ynyl 7-oxo-8-phenylthieno[2,3-a]quinolizine-10-carboxylate (PubChem CID 19353666) has the molecular formula C28H28N2O3S and a molecular weight of 472.61 g/mol. Its IUPAC name is 4-[di(propan-2-yl)amino]but-2-ynyl 7-oxo-8-phenylthieno[2,3-a]quinolizine-10-carboxylate.

Molecular Properties

• Compound Name: 4-[di(propan-2-yl)amino]but-2-ynyl 7-oxo-8-phenylthieno[2,3-a]quinolizine-10-carboxylate
• PubChem CID: 19353666
• Molecular Formula: C28H28N2O3S
• Molecular Weight: 472.61 g/mol
• Exact Mass: 472.18
• IUPAC Name: 4-[di(propan-2-yl)amino]but-2-ynyl 7-oxo-8-phenylthieno[2,3-a]quinolizine-10-carboxylate
• SMILES: CC(C)N(CC#CCOC(=O)c1cc(-c2ccccc2)c(=O)n2ccc3ccsc3c12)C(C)C
• InChI: InChI=1S/C28H28N2O3S/c1-19(2)29(20(3)4)14-8-9-16-33-28(32)24-18-23(21-10-6-5-7-11-21)27(31)30-15-12-22-13-17-34-26(22)25(24)30/h5-7,10-13,15,17-20H,14,16H2,1-4H3
• InChIKey: HIDJAZSKYSNITK-UHFFFAOYSA-N
• XLogP: 5.46
• TPSA: 51.02 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.61
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[di(propan-2-yl)amino]but-2-ynyl 7-oxo-8-phenylthieno[2,3-a]quinolizine-10-carboxylate?

The IUPAC name of 4-[di(propan-2-yl)amino]but-2-ynyl 7-oxo-8-phenylthieno[2,3-a]quinolizine-10-carboxylate (CID 19353666) is 4-[di(propan-2-yl)amino]but-2-ynyl 7-oxo-8-phenylthieno[2,3-a]quinolizine-10-carboxylate.

What is the SMILES notation for 4-[di(propan-2-yl)amino]but-2-ynyl 7-oxo-8-phenylthieno[2,3-a]quinolizine-10-carboxylate?

The canonical SMILES for 4-[di(propan-2-yl)amino]but-2-ynyl 7-oxo-8-phenylthieno[2,3-a]quinolizine-10-carboxylate is CC(C)N(CC#CCOC(=O)c1cc(-c2ccccc2)c(=O)n2ccc3ccsc3c12)C(C)C.

What is the InChIKey of 4-[di(propan-2-yl)amino]but-2-ynyl 7-oxo-8-phenylthieno[2,3-a]quinolizine-10-carboxylate?

The InChIKey is HIDJAZSKYSNITK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2O3S/c1-19(2)29(20(3)4)14-8-9-16-33-28(32)24-18-23(21-10-6-5-7-11-21)27(31)30-15-12-22-13-17-34-26(22)25(24)30/h5-7,10-13,15,17-20H,14,16H2,1-4H3.

What are the key properties of 4-[di(propan-2-yl)amino]but-2-ynyl 7-oxo-8-phenylthieno[2,3-a]quinolizine-10-carboxylate?

4-[di(propan-2-yl)amino]but-2-ynyl 7-oxo-8-phenylthieno[2,3-a]quinolizine-10-carboxylate has a molecular weight of 472.61 g/mol, XLogP of 5.46, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[di(propan-2-yl)amino]but-2-ynyl 7-oxo-8-phenylthieno[2,3-a]quinolizine-10-carboxylate is sourced from PubChem (CID 19353666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).