2-[4-[(5S)-3-methoxy-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazin-1-yl]ethyl decanoate

C31H44N2O3S — CID 9499584

About 2-[4-[(5S)-3-methoxy-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazin-1-yl]ethyl decanoate

2-[4-[(5S)-3-methoxy-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazin-1-yl]ethyl decanoate (PubChem CID 9499584) has the molecular formula C31H44N2O3S and a molecular weight of 524.77 g/mol. Its IUPAC name is 2-[4-[(5S)-3-methoxy-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazin-1-yl]ethyl decanoate.

Molecular Properties

• Compound Name: 2-[4-[(5S)-3-methoxy-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazin-1-yl]ethyl decanoate
• PubChem CID: 9499584
• Molecular Formula: C31H44N2O3S
• Molecular Weight: 524.77 g/mol
• Exact Mass: 524.31
• IUPAC Name: 2-[4-[(5S)-3-methoxy-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazin-1-yl]ethyl decanoate
• SMILES: CCCCCCCCCC(=O)OCCN1CCN([C@H]2Cc3ccccc3Sc3ccc(OC)cc32)CC1
• InChI: InChI=1S/C31H44N2O3S/c1-3-4-5-6-7-8-9-14-31(34)36-22-21-32-17-19-33(20-18-32)28-23-25-12-10-11-13-29(25)37-30-16-15-26(35-2)24-27(28)30/h10-13,15-16,24,28H,3-9,14,17-23H2,1-2H3/t28-/m0/s1
• InChIKey: JSFYWUNIAAXWNL-NDEPHWFRSA-N
• XLogP: 6.75
• TPSA: 42.01 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.77
LogP ≤ 5	6.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het_thio_676_A(10)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(5S)-3-methoxy-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazin-1-yl]ethyl decanoate?

The IUPAC name of 2-[4-[(5S)-3-methoxy-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazin-1-yl]ethyl decanoate (CID 9499584) is 2-[4-[(5S)-3-methoxy-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazin-1-yl]ethyl decanoate.

What is the SMILES notation for 2-[4-[(5S)-3-methoxy-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazin-1-yl]ethyl decanoate?

The canonical SMILES for 2-[4-[(5S)-3-methoxy-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazin-1-yl]ethyl decanoate is CCCCCCCCCC(=O)OCCN1CCN([C@H]2Cc3ccccc3Sc3ccc(OC)cc32)CC1.

What is the InChIKey of 2-[4-[(5S)-3-methoxy-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazin-1-yl]ethyl decanoate?

The InChIKey is JSFYWUNIAAXWNL-NDEPHWFRSA-N. The full InChI is InChI=1S/C31H44N2O3S/c1-3-4-5-6-7-8-9-14-31(34)36-22-21-32-17-19-33(20-18-32)28-23-25-12-10-11-13-29(25)37-30-16-15-26(35-2)24-27(28)30/h10-13,15-16,24,28H,3-9,14,17-23H2,1-2H3/t28-/m0/s1.

What are the key properties of 2-[4-[(5S)-3-methoxy-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazin-1-yl]ethyl decanoate?

2-[4-[(5S)-3-methoxy-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazin-1-yl]ethyl decanoate has a molecular weight of 524.77 g/mol, XLogP of 6.75, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(5S)-3-methoxy-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazin-1-yl]ethyl decanoate is sourced from PubChem (CID 9499584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).