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

C28H29ClN2O3S — CID 1032864

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

2-[4-[(6S)-3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl]piperazin-1-yl]ethyl 2-phenoxyacetate (PubChem CID 1032864) has the molecular formula C28H29ClN2O3S and a molecular weight of 509.07 g/mol. Its IUPAC name is 2-[4-[(6S)-3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl]piperazin-1-yl]ethyl 2-phenoxyacetate.

Molecular Properties

• Compound Name: 2-[4-[(6S)-3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl]piperazin-1-yl]ethyl 2-phenoxyacetate
• PubChem CID: 1032864
• Molecular Formula: C28H29ClN2O3S
• Molecular Weight: 509.07 g/mol
• Exact Mass: 508.16
• IUPAC Name: 2-[4-[(6S)-3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl]piperazin-1-yl]ethyl 2-phenoxyacetate
• SMILES: O=C(COc1ccccc1)OCCN1CCN([C@H]2Cc3cc(Cl)ccc3Sc3ccccc32)CC1
• InChI: InChI=1S/C28H29ClN2O3S/c29-22-10-11-26-21(18-22)19-25(24-8-4-5-9-27(24)35-26)31-14-12-30(13-15-31)16-17-33-28(32)20-34-23-6-2-1-3-7-23/h1-11,18,25H,12-17,19-20H2/t25-/m0/s1
• InChIKey: UMEUVBACWNKQTN-VWLOTQADSA-N
• XLogP: 5.33
• TPSA: 42.01 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.07
LogP ≤ 5	5.33
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'}

Frequently Asked Questions

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

The IUPAC name of 2-[4-[(6S)-3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl]piperazin-1-yl]ethyl 2-phenoxyacetate (CID 1032864) is 2-[4-[(6S)-3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl]piperazin-1-yl]ethyl 2-phenoxyacetate.

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

The canonical SMILES for 2-[4-[(6S)-3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl]piperazin-1-yl]ethyl 2-phenoxyacetate is O=C(COc1ccccc1)OCCN1CCN([C@H]2Cc3cc(Cl)ccc3Sc3ccccc32)CC1.

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

The InChIKey is UMEUVBACWNKQTN-VWLOTQADSA-N. The full InChI is InChI=1S/C28H29ClN2O3S/c29-22-10-11-26-21(18-22)19-25(24-8-4-5-9-27(24)35-26)31-14-12-30(13-15-31)16-17-33-28(32)20-34-23-6-2-1-3-7-23/h1-11,18,25H,12-17,19-20H2/t25-/m0/s1.

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

2-[4-[(6S)-3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl]piperazin-1-yl]ethyl 2-phenoxyacetate has a molecular weight of 509.07 g/mol, XLogP of 5.33, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(6S)-3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl]piperazin-1-yl]ethyl 2-phenoxyacetate is sourced from PubChem (CID 1032864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).