methyl 3-[4-[(3E)-3-(2-chlorothioxanthen-9-ylidene)propyl]piperazin-1-yl]propanoate;dihydrochloride

C24H29Cl3N2O2S — CID 6446672

IUPACmethyl 3-[4-[(3E)-3-(2-chlorothioxanthen-9-ylidene)propyl]piperazin-1-yl]propanoate;dihydrochloride
SMILESCOC(=O)CCN1CCN(CC/C=C2\c3ccccc3Sc3ccc(Cl)cc32)CC1.Cl.Cl
InChIInChI=1S/C24H27ClN2O2S.2ClH/c1-29-24(28)10-12-27-15-13-26(14-16-27)11-4-6-19-20-5-2-3-7-22(20)30-23-9-8-18(25)17-21(19)23;;/h2-3,5-9,17H,4,10-16H2,1H3;2*1H/b19-6+;;
InChIKeyCFAPPJQXJQUYNZ-AUUXLREUSA-N
MW515.93 g/mol
LogP5.65
Rot. Bonds6

About methyl 3-[4-[(3E)-3-(2-chlorothioxanthen-9-ylidene)propyl]piperazin-1-yl]propanoate;dihydrochloride

methyl 3-[4-[(3E)-3-(2-chlorothioxanthen-9-ylidene)propyl]piperazin-1-yl]propanoate;dihydrochloride (PubChem CID 6446672) has the molecular formula C24H29Cl3N2O2S and a molecular weight of 515.93 g/mol. Its IUPAC name is methyl 3-[4-[(3E)-3-(2-chlorothioxanthen-9-ylidene)propyl]piperazin-1-yl]propanoate;dihydrochloride.

Molecular Properties

Compound Namemethyl 3-[4-[(3E)-3-(2-chlorothioxanthen-9-ylidene)propyl]piperazin-1-yl]propanoate;dihydrochloride
PubChem CID6446672
Molecular FormulaC24H29Cl3N2O2S
Molecular Weight515.93 g/mol
Exact Mass514.10
IUPAC Namemethyl 3-[4-[(3E)-3-(2-chlorothioxanthen-9-ylidene)propyl]piperazin-1-yl]propanoate;dihydrochloride
SMILESCOC(=O)CCN1CCN(CC/C=C2\c3ccccc3Sc3ccc(Cl)cc32)CC1.Cl.Cl
InChIInChI=1S/C24H27ClN2O2S.2ClH/c1-29-24(28)10-12-27-15-13-26(14-16-27)11-4-6-19-20-5-2-3-7-22(20)30-23-9-8-18(25)17-21(19)23;;/h2-3,5-9,17H,4,10-16H2,1H3;2*1H/b19-6+;;
InChIKeyCFAPPJQXJQUYNZ-AUUXLREUSA-N
XLogP5.65
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.93
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 3-[4-[(3E)-3-(2-chlorothioxanthen-9-ylidene)propyl]piperazin-1-yl]propanoate;dihydrochloride with MolForge

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Related Compounds

2-[4-[(3Z)-3-(2-chlorothioxanthen-9-ylidene)propyl]piperazin-1-yl]ethanol;tetrahydrochloride
CID 67461195
2-[4-[(3Z)-3-(2-methylthioxanthen-9-ylidene)propyl]piperazin-1-yl]ethanol
CID 157309570
4-chlorobenzoic acid;2-[4-[(3Z)-3-[2-(trifluoromethyl)thioxanthen-9-ylidene]propyl]piperazin-1-yl]ethanol;hydrochloride
CID 69286362
2-[4-[(3E)-3-(2-iodothioxanthen-9-ylidene)propyl]piperazin-1-yl]ethanol
CID 20839001
bis((Z)-but-2-enedioic acid);2-[4-[(3E)-3-(2-chloro-6H-benzo[c][1]benzothiepin-11-ylidene)propyl]piperazin-1-yl]ethanol
CID 13295999
2-[4-[(3E)-3-(2-chloro-6H-benzo[c][1]benzothiepin-11-ylidene)propyl]piperazin-1-yl]ethyl 3,4,5-trimethoxybenzoate
CID 13296011
(9E)-9-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propylidene]-N,N-dimethylthioxanthene-2-sulfonamide
CID 6445192
2-[4-[3-[2-(trifluoromethyl)thioxanthen-9-ylidene]propyl]piperazin-1-yl]ethanamine
CID 130229299
2-[4-[3-[2-(trifluoromethyl)thioxanthen-9-ylidene]propyl]piperazin-1-yl]ethanol
CID 17012
2-[4-[(3Z)-3-[2-(trifluoromethyl)thioxanthen-9-ylidene]propyl]piperazin-1-yl]ethanamine
CID 130229298
(3E)-3-(2-chlorothioxanthen-9-ylidene)-N-methyl-N-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]propan-1-amine
CID 44591135
(3E)-3-(2-chlorothioxanthen-9-ylidene)-N,N-diethylpropan-1-amine;hydrochloride
CID 6504516

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[(3E)-3-(2-chlorothioxanthen-9-ylidene)propyl]piperazin-1-yl]propanoate;dihydrochloride?
The IUPAC name of methyl 3-[4-[(3E)-3-(2-chlorothioxanthen-9-ylidene)propyl]piperazin-1-yl]propanoate;dihydrochloride (CID 6446672) is methyl 3-[4-[(3E)-3-(2-chlorothioxanthen-9-ylidene)propyl]piperazin-1-yl]propanoate;dihydrochloride.
What is the SMILES notation for methyl 3-[4-[(3E)-3-(2-chlorothioxanthen-9-ylidene)propyl]piperazin-1-yl]propanoate;dihydrochloride?
The canonical SMILES for methyl 3-[4-[(3E)-3-(2-chlorothioxanthen-9-ylidene)propyl]piperazin-1-yl]propanoate;dihydrochloride is COC(=O)CCN1CCN(CC/C=C2\c3ccccc3Sc3ccc(Cl)cc32)CC1.Cl.Cl.
What is the InChIKey of methyl 3-[4-[(3E)-3-(2-chlorothioxanthen-9-ylidene)propyl]piperazin-1-yl]propanoate;dihydrochloride?
The InChIKey is CFAPPJQXJQUYNZ-AUUXLREUSA-N. The full InChI is InChI=1S/C24H27ClN2O2S.2ClH/c1-29-24(28)10-12-27-15-13-26(14-16-27)11-4-6-19-20-5-2-3-7-22(20)30-23-9-8-18(25)17-21(19)23;;/h2-3,5-9,17H,4,10-16H2,1H3;2*1H/b19-6+;;.
What are the key properties of methyl 3-[4-[(3E)-3-(2-chlorothioxanthen-9-ylidene)propyl]piperazin-1-yl]propanoate;dihydrochloride?
methyl 3-[4-[(3E)-3-(2-chlorothioxanthen-9-ylidene)propyl]piperazin-1-yl]propanoate;dihydrochloride has a molecular weight of 515.93 g/mol, XLogP of 5.65, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[(3E)-3-(2-chlorothioxanthen-9-ylidene)propyl]piperazin-1-yl]propanoate;dihydrochloride is sourced from PubChem (CID 6446672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).