bis((Z)-but-2-enedioic acid);6-(4-methylpiperazin-1-yl)-[1]benzothiepino[2,3-b]pyridine

C26H27N3O8S — CID 6434358

IUPACbis((Z)-but-2-enedioic acid);6-(4-methylpiperazin-1-yl)-[1]benzothiepino[2,3-b]pyridine
SMILESCN1CCN(C2=Cc3cccnc3Sc3ccccc32)CC1.O=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C18H19N3S.2C4H4O4/c1-20-9-11-21(12-10-20)16-13-14-5-4-8-19-18(14)22-17-7-3-2-6-15(16)17;2*5-3(6)1-2-4(7)8/h2-8,13H,9-12H2,1H3;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1-
InChIKeyOTMBNUYEODQFKV-SPIKMXEPSA-N
MW541.58 g/mol
LogP2.72
Rot. Bonds5

About bis((Z)-but-2-enedioic acid);6-(4-methylpiperazin-1-yl)-[1]benzothiepino[2,3-b]pyridine

bis((Z)-but-2-enedioic acid);6-(4-methylpiperazin-1-yl)-[1]benzothiepino[2,3-b]pyridine (PubChem CID 6434358) has the molecular formula C26H27N3O8S and a molecular weight of 541.58 g/mol. Its IUPAC name is bis((Z)-but-2-enedioic acid);6-(4-methylpiperazin-1-yl)-[1]benzothiepino[2,3-b]pyridine.

Molecular Properties

Compound Namebis((Z)-but-2-enedioic acid);6-(4-methylpiperazin-1-yl)-[1]benzothiepino[2,3-b]pyridine
PubChem CID6434358
Molecular FormulaC26H27N3O8S
Molecular Weight541.58 g/mol
Exact Mass541.15
IUPAC Namebis((Z)-but-2-enedioic acid);6-(4-methylpiperazin-1-yl)-[1]benzothiepino[2,3-b]pyridine
SMILESCN1CCN(C2=Cc3cccnc3Sc3ccccc32)CC1.O=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C18H19N3S.2C4H4O4/c1-20-9-11-21(12-10-20)16-13-14-5-4-8-19-18(14)22-17-7-3-2-6-15(16)17;2*5-3(6)1-2-4(7)8/h2-8,13H,9-12H2,1H3;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1-
InChIKeyOTMBNUYEODQFKV-SPIKMXEPSA-N
XLogP2.72
TPSA168.57 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.58
LogP ≤ 52.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze bis((Z)-but-2-enedioic acid);6-(4-methylpiperazin-1-yl)-[1]benzothiepino[2,3-b]pyridine with MolForge

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Related Compounds

but-2-enedioic acid;1-(3-chlorobenzo[b][1]benzoxepin-5-yl)-4-methylpiperazine
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CID 6433684
(Z)-but-2-enedioic acid;3-[4-(3-methoxybenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]propan-1-ol
CID 20840230
(Z)-but-2-enedioic acid;5-(4-methylpiperazin-1-yl)imidazo[2,1-b][1,3,5]benzothiadiazepine
CID 6435401
1-(2-chloro-3-fluorobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine
CID 3045477
8-chloro-6-(4-methylpiperazin-1-yl)pyrido[2,3-b][1,4]benzothiazepine
CID 10360174
(Z)-but-2-enedioic acid;1-(9,10-difluoro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)-4-methylpiperazine
CID 70457908
1-(3-butylsulfanylbenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine
CID 50852049
(NZ)-N-[[6-(4-methylpiperazin-1-yl)pyrrolo[2,1-b][1,3]benzothiazepin-3-yl]methylidene]hydroxylamine
CID 59103752
but-2-enedioic acid;1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-4-methylpiperazine
CID 70458281
bis((Z)-but-2-enedioic acid);bis(2-chloro-10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazine)
CID 173171590
(E)-but-2-enedioic acid;10-ethyl-4-(4-methylpiperazin-1-yl)thieno[3,4-b][1,5]benzodiazepine
CID 12521683

Frequently Asked Questions

What is the IUPAC name of bis((Z)-but-2-enedioic acid);6-(4-methylpiperazin-1-yl)-[1]benzothiepino[2,3-b]pyridine?
The IUPAC name of bis((Z)-but-2-enedioic acid);6-(4-methylpiperazin-1-yl)-[1]benzothiepino[2,3-b]pyridine (CID 6434358) is bis((Z)-but-2-enedioic acid);6-(4-methylpiperazin-1-yl)-[1]benzothiepino[2,3-b]pyridine.
What is the SMILES notation for bis((Z)-but-2-enedioic acid);6-(4-methylpiperazin-1-yl)-[1]benzothiepino[2,3-b]pyridine?
The canonical SMILES for bis((Z)-but-2-enedioic acid);6-(4-methylpiperazin-1-yl)-[1]benzothiepino[2,3-b]pyridine is CN1CCN(C2=Cc3cccnc3Sc3ccccc32)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);6-(4-methylpiperazin-1-yl)-[1]benzothiepino[2,3-b]pyridine?
The InChIKey is OTMBNUYEODQFKV-SPIKMXEPSA-N. The full InChI is InChI=1S/C18H19N3S.2C4H4O4/c1-20-9-11-21(12-10-20)16-13-14-5-4-8-19-18(14)22-17-7-3-2-6-15(16)17;2*5-3(6)1-2-4(7)8/h2-8,13H,9-12H2,1H3;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1-.
What are the key properties of bis((Z)-but-2-enedioic acid);6-(4-methylpiperazin-1-yl)-[1]benzothiepino[2,3-b]pyridine?
bis((Z)-but-2-enedioic acid);6-(4-methylpiperazin-1-yl)-[1]benzothiepino[2,3-b]pyridine has a molecular weight of 541.58 g/mol, XLogP of 2.72, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis((Z)-but-2-enedioic acid);6-(4-methylpiperazin-1-yl)-[1]benzothiepino[2,3-b]pyridine is sourced from PubChem (CID 6434358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).