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

C25H31NO3S — CID 50851762

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

ethyl 1-[2-[(3-methyl-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)oxy]ethyl]piperidine-3-carboxylate (PubChem CID 50851762) has the molecular formula C25H31NO3S and a molecular weight of 425.59 g/mol. Its IUPAC name is ethyl 1-[2-[(3-methyl-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)oxy]ethyl]piperidine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-[2-[(3-methyl-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)oxy]ethyl]piperidine-3-carboxylate
• PubChem CID: 50851762
• Molecular Formula: C25H31NO3S
• Molecular Weight: 425.59 g/mol
• Exact Mass: 425.20
• IUPAC Name: ethyl 1-[2-[(3-methyl-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)oxy]ethyl]piperidine-3-carboxylate
• SMILES: CCOC(=O)C1CCCN(CCOC2Cc3cc(C)ccc3Sc3ccccc32)C1
• InChI: InChI=1S/C25H31NO3S/c1-3-28-25(27)19-7-6-12-26(17-19)13-14-29-22-16-20-15-18(2)10-11-23(20)30-24-9-5-4-8-21(22)24/h4-5,8-11,15,19,22H,3,6-7,12-14,16-17H2,1-2H3
• InChIKey: AZKHJLDGGPFSLP-UHFFFAOYSA-N
• XLogP: 5.04
• TPSA: 38.77 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	425.59
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of ethyl 1-[2-[(3-methyl-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)oxy]ethyl]piperidine-3-carboxylate (CID 50851762) is ethyl 1-[2-[(3-methyl-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)oxy]ethyl]piperidine-3-carboxylate.

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

The canonical SMILES for ethyl 1-[2-[(3-methyl-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)oxy]ethyl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(CCOC2Cc3cc(C)ccc3Sc3ccccc32)C1.

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

The InChIKey is AZKHJLDGGPFSLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31NO3S/c1-3-28-25(27)19-7-6-12-26(17-19)13-14-29-22-16-20-15-18(2)10-11-23(20)30-24-9-5-4-8-21(22)24/h4-5,8-11,15,19,22H,3,6-7,12-14,16-17H2,1-2H3.

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

ethyl 1-[2-[(3-methyl-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)oxy]ethyl]piperidine-3-carboxylate has a molecular weight of 425.59 g/mol, XLogP of 5.04, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[2-[(3-methyl-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)oxy]ethyl]piperidine-3-carboxylate is sourced from PubChem (CID 50851762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).