ethyl 1-[2-[(1,3-dichloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)oxy]ethyl]piperidine-3-carboxylate

C24H27Cl2NO3S — CID 50852549

About ethyl 1-[2-[(1,3-dichloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)oxy]ethyl]piperidine-3-carboxylate

ethyl 1-[2-[(1,3-dichloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)oxy]ethyl]piperidine-3-carboxylate (PubChem CID 50852549) has the molecular formula C24H27Cl2NO3S and a molecular weight of 480.46 g/mol. Its IUPAC name is ethyl 1-[2-[(1,3-dichloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)oxy]ethyl]piperidine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-[2-[(1,3-dichloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)oxy]ethyl]piperidine-3-carboxylate
• PubChem CID: 50852549
• Molecular Formula: C24H27Cl2NO3S
• Molecular Weight: 480.46 g/mol
• Exact Mass: 479.11
• IUPAC Name: ethyl 1-[2-[(1,3-dichloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)oxy]ethyl]piperidine-3-carboxylate
• SMILES: CCOC(=O)C1CCCN(CCOC2Cc3cc(Cl)cc(Cl)c3Sc3ccccc32)C1
• InChI: InChI=1S/C24H27Cl2NO3S/c1-2-29-24(28)16-6-5-9-27(15-16)10-11-30-21-13-17-12-18(25)14-20(26)23(17)31-22-8-4-3-7-19(21)22/h3-4,7-8,12,14,16,21H,2,5-6,9-11,13,15H2,1H3
• InChIKey: RDFJBHNAEYCHNJ-UHFFFAOYSA-N
• XLogP: 6.03
• TPSA: 38.77 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.46
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-[(1,3-dichloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)oxy]ethyl]piperidine-3-carboxylate?

The IUPAC name of ethyl 1-[2-[(1,3-dichloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)oxy]ethyl]piperidine-3-carboxylate (CID 50852549) is ethyl 1-[2-[(1,3-dichloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)oxy]ethyl]piperidine-3-carboxylate.

What is the SMILES notation for ethyl 1-[2-[(1,3-dichloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)oxy]ethyl]piperidine-3-carboxylate?

The canonical SMILES for ethyl 1-[2-[(1,3-dichloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)oxy]ethyl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(CCOC2Cc3cc(Cl)cc(Cl)c3Sc3ccccc32)C1.

What is the InChIKey of ethyl 1-[2-[(1,3-dichloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)oxy]ethyl]piperidine-3-carboxylate?

The InChIKey is RDFJBHNAEYCHNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27Cl2NO3S/c1-2-29-24(28)16-6-5-9-27(15-16)10-11-30-21-13-17-12-18(25)14-20(26)23(17)31-22-8-4-3-7-19(21)22/h3-4,7-8,12,14,16,21H,2,5-6,9-11,13,15H2,1H3.

What are the key properties of ethyl 1-[2-[(1,3-dichloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)oxy]ethyl]piperidine-3-carboxylate?

ethyl 1-[2-[(1,3-dichloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)oxy]ethyl]piperidine-3-carboxylate has a molecular weight of 480.46 g/mol, XLogP of 6.03, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[2-[(1,3-dichloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)oxy]ethyl]piperidine-3-carboxylate is sourced from PubChem (CID 50852549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).