1-[(5S)-3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]-4-ethylpiperazine-1,4-diium

C20H25ClN2S+2 — CID 6959533

IUPAC1-[(5S)-3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]-4-ethylpiperazine-1,4-diium
SMILESCC[NH+]1CC[NH+]([C@H]2Cc3ccccc3Sc3ccc(Cl)cc32)CC1
InChIInChI=1S/C20H23ClN2S/c1-2-22-9-11-23(12-10-22)18-13-15-5-3-4-6-19(15)24-20-8-7-16(21)14-17(18)20/h3-8,14,18H,2,9-13H2,1H3/p+2/t18-/m0/s1
InChIKeyXHQHCGIOFLGRDM-SFHVURJKSA-P
MW360.95 g/mol
LogP1.89
Rot. Bonds2

About 1-[(5S)-3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]-4-ethylpiperazine-1,4-diium

1-[(5S)-3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]-4-ethylpiperazine-1,4-diium (PubChem CID 6959533) has the molecular formula C20H25ClN2S+2 and a molecular weight of 360.95 g/mol. Its IUPAC name is 1-[(5S)-3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]-4-ethylpiperazine-1,4-diium.

Molecular Properties

Compound Name1-[(5S)-3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]-4-ethylpiperazine-1,4-diium
PubChem CID6959533
Molecular FormulaC20H25ClN2S+2
Molecular Weight360.95 g/mol
Exact Mass360.14
IUPAC Name1-[(5S)-3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]-4-ethylpiperazine-1,4-diium
SMILESCC[NH+]1CC[NH+]([C@H]2Cc3ccccc3Sc3ccc(Cl)cc32)CC1
InChIInChI=1S/C20H23ClN2S/c1-2-22-9-11-23(12-10-22)18-13-15-5-3-4-6-19(15)24-20-8-7-16(21)14-17(18)20/h3-8,14,18H,2,9-13H2,1H3/p+2/t18-/m0/s1
InChIKeyXHQHCGIOFLGRDM-SFHVURJKSA-P
XLogP1.89
TPSA8.88 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.95
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-[(5S)-3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]-4-ethylpiperazine-1,4-diium?
The IUPAC name of 1-[(5S)-3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]-4-ethylpiperazine-1,4-diium (CID 6959533) is 1-[(5S)-3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]-4-ethylpiperazine-1,4-diium.
What is the SMILES notation for 1-[(5S)-3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]-4-ethylpiperazine-1,4-diium?
The canonical SMILES for 1-[(5S)-3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]-4-ethylpiperazine-1,4-diium is CC[NH+]1CC[NH+]([C@H]2Cc3ccccc3Sc3ccc(Cl)cc32)CC1.
What is the InChIKey of 1-[(5S)-3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]-4-ethylpiperazine-1,4-diium?
The InChIKey is XHQHCGIOFLGRDM-SFHVURJKSA-P. The full InChI is InChI=1S/C20H23ClN2S/c1-2-22-9-11-23(12-10-22)18-13-15-5-3-4-6-19(15)24-20-8-7-16(21)14-17(18)20/h3-8,14,18H,2,9-13H2,1H3/p+2/t18-/m0/s1.
What are the key properties of 1-[(5S)-3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]-4-ethylpiperazine-1,4-diium?
1-[(5S)-3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]-4-ethylpiperazine-1,4-diium has a molecular weight of 360.95 g/mol, XLogP of 1.89, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5S)-3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]-4-ethylpiperazine-1,4-diium is sourced from PubChem (CID 6959533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).