2-[4-[(3Z)-3-(6H-benzo[c][1]benzothiepin-11-ylidene)propyl]piperazin-1-yl]ethyl acetate

C25H30N2O2S — CID 24842116

IUPAC2-[4-[(3Z)-3-(6H-benzo[c][1]benzothiepin-11-ylidene)propyl]piperazin-1-yl]ethyl acetate
SMILESCC(=O)OCCN1CCN(CC/C=C2/c3ccccc3CSc3ccccc32)CC1
InChIInChI=1S/C25H30N2O2S/c1-20(28)29-18-17-27-15-13-26(14-16-27)12-6-10-23-22-8-3-2-7-21(22)19-30-25-11-5-4-9-24(23)25/h2-5,7-11H,6,12-19H2,1H3/b23-10-
InChIKeyLOOWYDMYFLTIBU-RMORIDSASA-N
MW422.59 g/mol
LogP4.29
Rot. Bonds6

About 2-[4-[(3Z)-3-(6H-benzo[c][1]benzothiepin-11-ylidene)propyl]piperazin-1-yl]ethyl acetate

2-[4-[(3Z)-3-(6H-benzo[c][1]benzothiepin-11-ylidene)propyl]piperazin-1-yl]ethyl acetate (PubChem CID 24842116) has the molecular formula C25H30N2O2S and a molecular weight of 422.59 g/mol. Its IUPAC name is 2-[4-[(3Z)-3-(6H-benzo[c][1]benzothiepin-11-ylidene)propyl]piperazin-1-yl]ethyl acetate.

Molecular Properties

Compound Name2-[4-[(3Z)-3-(6H-benzo[c][1]benzothiepin-11-ylidene)propyl]piperazin-1-yl]ethyl acetate
PubChem CID24842116
Molecular FormulaC25H30N2O2S
Molecular Weight422.59 g/mol
Exact Mass422.20
IUPAC Name2-[4-[(3Z)-3-(6H-benzo[c][1]benzothiepin-11-ylidene)propyl]piperazin-1-yl]ethyl acetate
SMILESCC(=O)OCCN1CCN(CC/C=C2/c3ccccc3CSc3ccccc32)CC1
InChIInChI=1S/C25H30N2O2S/c1-20(28)29-18-17-27-15-13-26(14-16-27)12-6-10-23-22-8-3-2-7-21(22)19-30-25-11-5-4-9-24(23)25/h2-5,7-11H,6,12-19H2,1H3/b23-10-
InChIKeyLOOWYDMYFLTIBU-RMORIDSASA-N
XLogP4.29
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.59
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[4-[(3Z)-3-(6H-benzo[c][1]benzothiepin-11-ylidene)propyl]piperazin-1-yl]ethyl acetate with MolForge

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Related Compounds

Piperazine, 1-(6,11-dihydrodibenzo(b,e)thiepin-11-yl)-4-(2-ethoxyethyl)-, ethanedioate (1:1)
CID 23723899
2-[4-(3-dibenzo[b,e]thiepin-11(6H)-ylidenepropyl)-1-piperazinyl]ethanol
CID 23723168
3-[(3-dibenzo[b,e]thiepin-11(6H)-ylidenepropyl)(methyl)amino]propyl acetate
CID 23723169
Piperazine, 1-(6,11-dihydrodibenzo(b,e)thiepin-11-yl)-4-(2-methoxyethyl)-, ethanedioate (1:1)
CID 24842063
1-Piperazineethanol, 4-(3-(6,11-dihydrodibenzo(b,e)thiepin-11-yl)propyl)-, (Z)-2-butenedioate (1:2)
CID 24842127
1-Piperazineethanol, 4-(3-dibenzo(b,e)thiepin-11(6H)-ylidenepropyl)-, acetate (ester), (E)-, (Z)-2-butenedioate (1:2)
CID 44149469
1-Piperazineethanol, 4-(3-dibenzo(b,e)thiepin-11(6H)-ylidenepropyl)-, (E)-, (Z)-2-butenedioate (1:2)
CID 44152977
3-[[(3Z)-3-(6H-benzo[c][1]benzothiepin-11-ylidene)propyl]-methylamino]propyl acetate
CID 1716276
2-[4-[(3Z)-3-(6H-benzo[c][1]benzothiepin-11-ylidene)propyl]piperazin-1-yl]ethanol
CID 1716325
6,11-Dihydrodibenzo[b,e]thiepin-11-yl 2-(4-methyl-1-piperazinyl)-2-oxoethyl sulfide
CID 3055935
1-(6,11-Dihydrobenzo[c][1]benzothiepin-11-yl)-4-(2-ethoxyethyl)piperazine
CID 5224359
ethyl 4-(8-fluoro-6H-benzo[c][1]benzothiepin-11-ylidene)piperidine-1-carboxylate
CID 57643335

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3Z)-3-(6H-benzo[c][1]benzothiepin-11-ylidene)propyl]piperazin-1-yl]ethyl acetate?
The IUPAC name of 2-[4-[(3Z)-3-(6H-benzo[c][1]benzothiepin-11-ylidene)propyl]piperazin-1-yl]ethyl acetate (CID 24842116) is 2-[4-[(3Z)-3-(6H-benzo[c][1]benzothiepin-11-ylidene)propyl]piperazin-1-yl]ethyl acetate.
What is the SMILES notation for 2-[4-[(3Z)-3-(6H-benzo[c][1]benzothiepin-11-ylidene)propyl]piperazin-1-yl]ethyl acetate?
The canonical SMILES for 2-[4-[(3Z)-3-(6H-benzo[c][1]benzothiepin-11-ylidene)propyl]piperazin-1-yl]ethyl acetate is CC(=O)OCCN1CCN(CC/C=C2/c3ccccc3CSc3ccccc32)CC1.
What is the InChIKey of 2-[4-[(3Z)-3-(6H-benzo[c][1]benzothiepin-11-ylidene)propyl]piperazin-1-yl]ethyl acetate?
The InChIKey is LOOWYDMYFLTIBU-RMORIDSASA-N. The full InChI is InChI=1S/C25H30N2O2S/c1-20(28)29-18-17-27-15-13-26(14-16-27)12-6-10-23-22-8-3-2-7-21(22)19-30-25-11-5-4-9-24(23)25/h2-5,7-11H,6,12-19H2,1H3/b23-10-.
What are the key properties of 2-[4-[(3Z)-3-(6H-benzo[c][1]benzothiepin-11-ylidene)propyl]piperazin-1-yl]ethyl acetate?
2-[4-[(3Z)-3-(6H-benzo[c][1]benzothiepin-11-ylidene)propyl]piperazin-1-yl]ethyl acetate has a molecular weight of 422.59 g/mol, XLogP of 4.29, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3Z)-3-(6H-benzo[c][1]benzothiepin-11-ylidene)propyl]piperazin-1-yl]ethyl acetate is sourced from PubChem (CID 24842116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).