2-[4-[(3Z)-3-(2-chlorothioxanthen-9-ylidene)propyl]piperazin-1-yl]ethyl decanoate

C32H43ClN2O2S — CID 6450333

IUPAC2-[4-[(3Z)-3-(2-chlorothioxanthen-9-ylidene)propyl]piperazin-1-yl]ethyl decanoate
SMILESCCCCCCCCCC(=O)OCCN1CCN(CC/C=C2/c3ccccc3Sc3ccc(Cl)cc32)CC1
InChIInChI=1S/C32H43ClN2O2S/c1-2-3-4-5-6-7-8-15-32(36)37-24-23-35-21-19-34(20-22-35)18-11-13-27-28-12-9-10-14-30(28)38-31-17-16-26(33)25-29(27)31/h9-10,12-14,16-17,25H,2-8,11,15,18-24H2,1H3/b27-13-
InChIKeyQRUAPADZILXULG-WKIKZPBSSA-N
MW555.23 g/mol
LogP7.93
Rot. Bonds14

About 2-[4-[(3Z)-3-(2-chlorothioxanthen-9-ylidene)propyl]piperazin-1-yl]ethyl decanoate

2-[4-[(3Z)-3-(2-chlorothioxanthen-9-ylidene)propyl]piperazin-1-yl]ethyl decanoate (PubChem CID 6450333) has the molecular formula C32H43ClN2O2S and a molecular weight of 555.23 g/mol. Its IUPAC name is 2-[4-[(3Z)-3-(2-chlorothioxanthen-9-ylidene)propyl]piperazin-1-yl]ethyl decanoate.

Molecular Properties

Compound Name2-[4-[(3Z)-3-(2-chlorothioxanthen-9-ylidene)propyl]piperazin-1-yl]ethyl decanoate
PubChem CID6450333
Molecular FormulaC32H43ClN2O2S
Molecular Weight555.23 g/mol
Exact Mass554.27
IUPAC Name2-[4-[(3Z)-3-(2-chlorothioxanthen-9-ylidene)propyl]piperazin-1-yl]ethyl decanoate
SMILESCCCCCCCCCC(=O)OCCN1CCN(CC/C=C2/c3ccccc3Sc3ccc(Cl)cc32)CC1
InChIInChI=1S/C32H43ClN2O2S/c1-2-3-4-5-6-7-8-15-32(36)37-24-23-35-21-19-34(20-22-35)18-11-13-27-28-12-9-10-14-30(28)38-31-17-16-26(33)25-29(27)31/h9-10,12-14,16-17,25H,2-8,11,15,18-24H2,1H3/b27-13-
InChIKeyQRUAPADZILXULG-WKIKZPBSSA-N
XLogP7.93
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.23
LogP ≤ 57.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'styrene_B(8)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

Zuclopenthixol Acetate
CID 6436640
Flupenthixol Decanoate
CID 6434100
Clopenthixol decanoate
CID 6450313
Thioxanthene, 2-chloro-9-(3-(4-(2-methoxycarbonylethyl)piperazinyl)propylidene)-, dihydrochloride
CID 6446672
Flupenthixol decanote
CID 3032886
(Z)-2-(4-(3-(2-Chloro-9H-thioxanthen-9-ylidene)propyl)piperazin-1-yl)ethyl decanoate
CID 3085086
Heptanoic acid, monohydrochloride
CID 54601303
2-{4-[(3E)-3-(2-Chloro-9H-thioxanthen-9-ylidene)propyl]piperazin-1-yl}ethyl acetate--hydrogen chloride (1/1)
CID 54606169
3-[4-(3-Chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]propyl heptanoate
CID 37343
9-Octadecenoic acid (9Z)-, 2-[4-[(3Z)-3-[2-(trifluoromethyl)-9H-thioxanthen-9-ylidene]propyl]-1-piperazinyl]ethyl ester
CID 3020943
Flupentixol decanoate, (Z)-
CID 10415975
2-[4-(3-Chloro-2-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]ethyl decanoate
CID 12271973

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3Z)-3-(2-chlorothioxanthen-9-ylidene)propyl]piperazin-1-yl]ethyl decanoate?
The IUPAC name of 2-[4-[(3Z)-3-(2-chlorothioxanthen-9-ylidene)propyl]piperazin-1-yl]ethyl decanoate (CID 6450333) is 2-[4-[(3Z)-3-(2-chlorothioxanthen-9-ylidene)propyl]piperazin-1-yl]ethyl decanoate.
What is the SMILES notation for 2-[4-[(3Z)-3-(2-chlorothioxanthen-9-ylidene)propyl]piperazin-1-yl]ethyl decanoate?
The canonical SMILES for 2-[4-[(3Z)-3-(2-chlorothioxanthen-9-ylidene)propyl]piperazin-1-yl]ethyl decanoate is CCCCCCCCCC(=O)OCCN1CCN(CC/C=C2/c3ccccc3Sc3ccc(Cl)cc32)CC1.
What is the InChIKey of 2-[4-[(3Z)-3-(2-chlorothioxanthen-9-ylidene)propyl]piperazin-1-yl]ethyl decanoate?
The InChIKey is QRUAPADZILXULG-WKIKZPBSSA-N. The full InChI is InChI=1S/C32H43ClN2O2S/c1-2-3-4-5-6-7-8-15-32(36)37-24-23-35-21-19-34(20-22-35)18-11-13-27-28-12-9-10-14-30(28)38-31-17-16-26(33)25-29(27)31/h9-10,12-14,16-17,25H,2-8,11,15,18-24H2,1H3/b27-13-.
What are the key properties of 2-[4-[(3Z)-3-(2-chlorothioxanthen-9-ylidene)propyl]piperazin-1-yl]ethyl decanoate?
2-[4-[(3Z)-3-(2-chlorothioxanthen-9-ylidene)propyl]piperazin-1-yl]ethyl decanoate has a molecular weight of 555.23 g/mol, XLogP of 7.93, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3Z)-3-(2-chlorothioxanthen-9-ylidene)propyl]piperazin-1-yl]ethyl decanoate is sourced from PubChem (CID 6450333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).