2-[4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazin-1-yl]ethyl 2-morpholin-4-ylacetate

C26H32ClN3O3S — CID 24840196

About 2-[4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazin-1-yl]ethyl 2-morpholin-4-ylacetate

2-[4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazin-1-yl]ethyl 2-morpholin-4-ylacetate (PubChem CID 24840196) has the molecular formula C26H32ClN3O3S and a molecular weight of 502.08 g/mol. Its IUPAC name is 2-[4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazin-1-yl]ethyl 2-morpholin-4-ylacetate.

Molecular Properties

• Compound Name: 2-[4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazin-1-yl]ethyl 2-morpholin-4-ylacetate
• PubChem CID: 24840196
• Molecular Formula: C26H32ClN3O3S
• Molecular Weight: 502.08 g/mol
• Exact Mass: 501.19
• IUPAC Name: 2-[4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazin-1-yl]ethyl 2-morpholin-4-ylacetate
• SMILES: O=C(CN1CCOCC1)OCCN1CCN(C2Cc3cc(Cl)ccc3Sc3ccccc32)CC1
• InChI: InChI=1S/C26H32ClN3O3S/c27-21-5-6-24-20(17-21)18-23(22-3-1-2-4-25(22)34-24)30-9-7-28(8-10-30)13-16-33-26(31)19-29-11-14-32-15-12-29/h1-6,17,23H,7-16,18-19H2
• InChIKey: LLCJHKKLVRLHND-UHFFFAOYSA-N
• XLogP: 3.58
• TPSA: 45.25 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.08
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazin-1-yl]ethyl 2-morpholin-4-ylacetate (CID 24840196) is 2-[4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazin-1-yl]ethyl 2-morpholin-4-ylacetate.

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

The canonical SMILES for 2-[4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazin-1-yl]ethyl 2-morpholin-4-ylacetate is O=C(CN1CCOCC1)OCCN1CCN(C2Cc3cc(Cl)ccc3Sc3ccccc32)CC1.

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

The InChIKey is LLCJHKKLVRLHND-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32ClN3O3S/c27-21-5-6-24-20(17-21)18-23(22-3-1-2-4-25(22)34-24)30-9-7-28(8-10-30)13-16-33-26(31)19-29-11-14-32-15-12-29/h1-6,17,23H,7-16,18-19H2.

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

2-[4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazin-1-yl]ethyl 2-morpholin-4-ylacetate has a molecular weight of 502.08 g/mol, XLogP of 3.58, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazin-1-yl]ethyl 2-morpholin-4-ylacetate is sourced from PubChem (CID 24840196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).