ethyl 2-[4-[2-(6H-benzo[c][1]benzothiepin-11-ylidene)ethyl]piperazin-1-yl]pyridine-3-carboxylate

C28H29N3O2S — CID 54023622

About ethyl 2-[4-[2-(6H-benzo[c][1]benzothiepin-11-ylidene)ethyl]piperazin-1-yl]pyridine-3-carboxylate

ethyl 2-[4-[2-(6H-benzo[c][1]benzothiepin-11-ylidene)ethyl]piperazin-1-yl]pyridine-3-carboxylate (PubChem CID 54023622) has the molecular formula C28H29N3O2S and a molecular weight of 471.63 g/mol. Its IUPAC name is ethyl 2-[4-[2-(6H-benzo[c][1]benzothiepin-11-ylidene)ethyl]piperazin-1-yl]pyridine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[4-[2-(6H-benzo[c][1]benzothiepin-11-ylidene)ethyl]piperazin-1-yl]pyridine-3-carboxylate
• PubChem CID: 54023622
• Molecular Formula: C28H29N3O2S
• Molecular Weight: 471.63 g/mol
• Exact Mass: 471.20
• IUPAC Name: ethyl 2-[4-[2-(6H-benzo[c][1]benzothiepin-11-ylidene)ethyl]piperazin-1-yl]pyridine-3-carboxylate
• SMILES: CCOC(=O)c1cccnc1N1CCN(CC=C2c3ccccc3CSc3ccccc32)CC1
• InChI: InChI=1S/C28H29N3O2S/c1-2-33-28(32)25-11-7-14-29-27(25)31-18-16-30(17-19-31)15-13-23-22-9-4-3-8-21(22)20-34-26-12-6-5-10-24(23)26/h3-14H,2,15-20H2,1H3
• InChIKey: LAQBPNREALGRFN-UHFFFAOYSA-N
• XLogP: 5.12
• TPSA: 45.67 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.63
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[2-(6H-benzo[c][1]benzothiepin-11-ylidene)ethyl]piperazin-1-yl]pyridine-3-carboxylate?

The IUPAC name of ethyl 2-[4-[2-(6H-benzo[c][1]benzothiepin-11-ylidene)ethyl]piperazin-1-yl]pyridine-3-carboxylate (CID 54023622) is ethyl 2-[4-[2-(6H-benzo[c][1]benzothiepin-11-ylidene)ethyl]piperazin-1-yl]pyridine-3-carboxylate.

What is the SMILES notation for ethyl 2-[4-[2-(6H-benzo[c][1]benzothiepin-11-ylidene)ethyl]piperazin-1-yl]pyridine-3-carboxylate?

The canonical SMILES for ethyl 2-[4-[2-(6H-benzo[c][1]benzothiepin-11-ylidene)ethyl]piperazin-1-yl]pyridine-3-carboxylate is CCOC(=O)c1cccnc1N1CCN(CC=C2c3ccccc3CSc3ccccc32)CC1.

What is the InChIKey of ethyl 2-[4-[2-(6H-benzo[c][1]benzothiepin-11-ylidene)ethyl]piperazin-1-yl]pyridine-3-carboxylate?

The InChIKey is LAQBPNREALGRFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O2S/c1-2-33-28(32)25-11-7-14-29-27(25)31-18-16-30(17-19-31)15-13-23-22-9-4-3-8-21(22)20-34-26-12-6-5-10-24(23)26/h3-14H,2,15-20H2,1H3.

What are the key properties of ethyl 2-[4-[2-(6H-benzo[c][1]benzothiepin-11-ylidene)ethyl]piperazin-1-yl]pyridine-3-carboxylate?

ethyl 2-[4-[2-(6H-benzo[c][1]benzothiepin-11-ylidene)ethyl]piperazin-1-yl]pyridine-3-carboxylate has a molecular weight of 471.63 g/mol, XLogP of 5.12, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[4-[2-(6H-benzo[c][1]benzothiepin-11-ylidene)ethyl]piperazin-1-yl]pyridine-3-carboxylate is sourced from PubChem (CID 54023622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).