bis((Z)-but-2-enedioic acid);1-[(2Z)-2-(3-chloro-6H-benzo[c][1]benzothiepin-11-ylidene)ethyl]-4-methylpiperazine

C29H31ClN2O8S — CID 163332621

IUPACbis((Z)-but-2-enedioic acid);1-[(2Z)-2-(3-chloro-6H-benzo[c][1]benzothiepin-11-ylidene)ethyl]-4-methylpiperazine
SMILESCN1CCN(C/C=C2/c3ccccc3CSc3cc(Cl)ccc32)CC1.O=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C21H23ClN2S.2C4H4O4/c1-23-10-12-24(13-11-23)9-8-19-18-5-3-2-4-16(18)15-25-21-14-17(22)6-7-20(19)21;2*5-3(6)1-2-4(7)8/h2-8,14H,9-13,15H2,1H3;2*1-2H,(H,5,6)(H,7,8)/b19-8-;2*2-1-
InChIKeyOVESENRJLAJDRN-ZCSRIGQMSA-N
MW603.09 g/mol
LogP4.05
Rot. Bonds6

About bis((Z)-but-2-enedioic acid);1-[(2Z)-2-(3-chloro-6H-benzo[c][1]benzothiepin-11-ylidene)ethyl]-4-methylpiperazine

bis((Z)-but-2-enedioic acid);1-[(2Z)-2-(3-chloro-6H-benzo[c][1]benzothiepin-11-ylidene)ethyl]-4-methylpiperazine (PubChem CID 163332621) has the molecular formula C29H31ClN2O8S and a molecular weight of 603.09 g/mol. Its IUPAC name is bis((Z)-but-2-enedioic acid);1-[(2Z)-2-(3-chloro-6H-benzo[c][1]benzothiepin-11-ylidene)ethyl]-4-methylpiperazine.

Molecular Properties

Compound Namebis((Z)-but-2-enedioic acid);1-[(2Z)-2-(3-chloro-6H-benzo[c][1]benzothiepin-11-ylidene)ethyl]-4-methylpiperazine
PubChem CID163332621
Molecular FormulaC29H31ClN2O8S
Molecular Weight603.09 g/mol
Exact Mass602.15
IUPAC Namebis((Z)-but-2-enedioic acid);1-[(2Z)-2-(3-chloro-6H-benzo[c][1]benzothiepin-11-ylidene)ethyl]-4-methylpiperazine
SMILESCN1CCN(C/C=C2/c3ccccc3CSc3cc(Cl)ccc32)CC1.O=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C21H23ClN2S.2C4H4O4/c1-23-10-12-24(13-11-23)9-8-19-18-5-3-2-4-16(18)15-25-21-14-17(22)6-7-20(19)21;2*5-3(6)1-2-4(7)8/h2-8,14H,9-13,15H2,1H3;2*1-2H,(H,5,6)(H,7,8)/b19-8-;2*2-1-
InChIKeyOVESENRJLAJDRN-ZCSRIGQMSA-N
XLogP4.05
TPSA155.68 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500603.09
LogP ≤ 54.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[4-[(2Z)-2-(3-chloro-6H-benzo[c][1]benzothiepin-11-ylidene)ethyl]piperazin-1-yl]pyrimidine
CID 45046969
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
N-[3-(6H-benzo[c][1]benzothiepin-11-ylidene)propyl]-N-methyl-2-(4-methylpiperazin-1-yl)acetamide;but-2-enedioic acid
CID 171150783
1-[(2E)-2-(6H-benzo[c][1]benzothiepin-11-ylidene)ethyl]piperidine-3-carboxylic acid
CID 50852635
(2Z)-2-(6H-benzo[c][1]benzothiepin-11-ylidene)-1-(4-methylpiperazin-1-yl)ethanone
CID 1044035
bis((Z)-but-2-enedioic acid);bis(2-chloro-10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazine)
CID 173171590
ethyl 2-[4-[2-(6H-benzo[c][1]benzothiepin-11-ylidene)ethyl]piperazin-1-yl]pyridine-3-carboxylate
CID 54023622
2-[4-[(3E)-3-(2-chloro-6H-benzo[c][1]benzothiepin-11-ylidene)propyl]piperazin-1-yl]ethyl 3,4,5-trimethoxybenzoate
CID 13296011
3-(6H-benzo[c][1]benzothiepin-11-ylidene)propanamide
CID 3087075
methyl 3-[4-[(3E)-3-(2-chlorothioxanthen-9-ylidene)propyl]piperazin-1-yl]propanoate;dihydrochloride
CID 6446672
but-2-enedioic acid;1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-4-methylpiperazine
CID 70458281
(2E)-2-(6-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene)acetic acid
CID 20527496

Frequently Asked Questions

What is the IUPAC name of bis((Z)-but-2-enedioic acid);1-[(2Z)-2-(3-chloro-6H-benzo[c][1]benzothiepin-11-ylidene)ethyl]-4-methylpiperazine?
The IUPAC name of bis((Z)-but-2-enedioic acid);1-[(2Z)-2-(3-chloro-6H-benzo[c][1]benzothiepin-11-ylidene)ethyl]-4-methylpiperazine (CID 163332621) is bis((Z)-but-2-enedioic acid);1-[(2Z)-2-(3-chloro-6H-benzo[c][1]benzothiepin-11-ylidene)ethyl]-4-methylpiperazine.
What is the SMILES notation for bis((Z)-but-2-enedioic acid);1-[(2Z)-2-(3-chloro-6H-benzo[c][1]benzothiepin-11-ylidene)ethyl]-4-methylpiperazine?
The canonical SMILES for bis((Z)-but-2-enedioic acid);1-[(2Z)-2-(3-chloro-6H-benzo[c][1]benzothiepin-11-ylidene)ethyl]-4-methylpiperazine is CN1CCN(C/C=C2/c3ccccc3CSc3cc(Cl)ccc32)CC1.O=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O.
What is the InChIKey of bis((Z)-but-2-enedioic acid);1-[(2Z)-2-(3-chloro-6H-benzo[c][1]benzothiepin-11-ylidene)ethyl]-4-methylpiperazine?
The InChIKey is OVESENRJLAJDRN-ZCSRIGQMSA-N. The full InChI is InChI=1S/C21H23ClN2S.2C4H4O4/c1-23-10-12-24(13-11-23)9-8-19-18-5-3-2-4-16(18)15-25-21-14-17(22)6-7-20(19)21;2*5-3(6)1-2-4(7)8/h2-8,14H,9-13,15H2,1H3;2*1-2H,(H,5,6)(H,7,8)/b19-8-;2*2-1-.
What are the key properties of bis((Z)-but-2-enedioic acid);1-[(2Z)-2-(3-chloro-6H-benzo[c][1]benzothiepin-11-ylidene)ethyl]-4-methylpiperazine?
bis((Z)-but-2-enedioic acid);1-[(2Z)-2-(3-chloro-6H-benzo[c][1]benzothiepin-11-ylidene)ethyl]-4-methylpiperazine has a molecular weight of 603.09 g/mol, XLogP of 4.05, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis((Z)-but-2-enedioic acid);1-[(2Z)-2-(3-chloro-6H-benzo[c][1]benzothiepin-11-ylidene)ethyl]-4-methylpiperazine is sourced from PubChem (CID 163332621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).