(E)-but-2-enedioic acid;6-(4-ethylpiperazin-1-yl)benzo[b][1,4]benzothiazepine

C23H25N3O4S — CID 156619749

IUPAC(E)-but-2-enedioic acid;6-(4-ethylpiperazin-1-yl)benzo[b][1,4]benzothiazepine
SMILESCCN1CCN(C2=Nc3ccccc3Sc3ccccc32)CC1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C19H21N3S.C4H4O4/c1-2-21-11-13-22(14-12-21)19-15-7-3-5-9-17(15)23-18-10-6-4-8-16(18)20-19;5-3(6)1-2-4(7)8/h3-10H,2,11-14H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyXKYHPBZGBMQWHK-WLHGVMLRSA-N
MW439.54 g/mol
LogP3.58
Rot. Bonds3

About (E)-but-2-enedioic acid;6-(4-ethylpiperazin-1-yl)benzo[b][1,4]benzothiazepine

(E)-but-2-enedioic acid;6-(4-ethylpiperazin-1-yl)benzo[b][1,4]benzothiazepine (PubChem CID 156619749) has the molecular formula C23H25N3O4S and a molecular weight of 439.54 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;6-(4-ethylpiperazin-1-yl)benzo[b][1,4]benzothiazepine.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;6-(4-ethylpiperazin-1-yl)benzo[b][1,4]benzothiazepine
PubChem CID156619749
Molecular FormulaC23H25N3O4S
Molecular Weight439.54 g/mol
Exact Mass439.16
IUPAC Name(E)-but-2-enedioic acid;6-(4-ethylpiperazin-1-yl)benzo[b][1,4]benzothiazepine
SMILESCCN1CCN(C2=Nc3ccccc3Sc3ccccc32)CC1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C19H21N3S.C4H4O4/c1-2-21-11-13-22(14-12-21)19-15-7-3-5-9-17(15)23-18-10-6-4-8-16(18)20-19;5-3(6)1-2-4(7)8/h3-10H,2,11-14H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyXKYHPBZGBMQWHK-WLHGVMLRSA-N
XLogP3.58
TPSA93.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.54
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Mono-2-[2-(4-dibenzo[b,f][1,4]thiazepin-11-yl)piperazinium-1-yl]ethoxy)ethanol trans-butenedioate
CID 6918224
2-[4-(Dibenzo[b,f][1,4]thiazepin-11-yl)piperazin-1-yl] ethanol
CID 10807021
Dibenzo(b,f)(1,4)thiazepine, 11-(4-methyl-1-piperazinyl)-
CID 16105
7-Fluoro-11-(4-methyl-piperazin-1-yl)-dibenzo[b,f][1,4]thiazepine
CID 10734993
US8653257, 2-Fluoro-11-(4-methyl-piperazin-1-yl)-dibenzo[b,f][1,4]thiazepine
CID 58015268
2-(4-Benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)-3-methoxypropan-1-ol
CID 11794379
Quetiapine-d8 Hemifumarate
CID 71751922
DES(2-hydroxyethoxy)quetiapine
CID 24740450
2-[2-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazine-1,4-diium-1-yl)ethoxy]ethanol;(E)-but-2-enedioate
CID 177843099
1-(4-{2-Thia-9-azatricyclo[9.4.0.0 inverted question mark,x]pentadeca-1(15),3,5,7,9,11,13-heptaen-10-yl}piperazin-1-yl)ethan-1-one
CID 44546073
Quetiapine D4 fumarate
CID 45359087
2-[2-(4-Dibenzo[b,f][1,4]thiazepin-11-yl-1-piperazinyl)ethoxy]ethanol fumarate
CID 129853514

Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;6-(4-ethylpiperazin-1-yl)benzo[b][1,4]benzothiazepine?
The IUPAC name of (E)-but-2-enedioic acid;6-(4-ethylpiperazin-1-yl)benzo[b][1,4]benzothiazepine (CID 156619749) is (E)-but-2-enedioic acid;6-(4-ethylpiperazin-1-yl)benzo[b][1,4]benzothiazepine.
What is the SMILES notation for (E)-but-2-enedioic acid;6-(4-ethylpiperazin-1-yl)benzo[b][1,4]benzothiazepine?
The canonical SMILES for (E)-but-2-enedioic acid;6-(4-ethylpiperazin-1-yl)benzo[b][1,4]benzothiazepine is CCN1CCN(C2=Nc3ccccc3Sc3ccccc32)CC1.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;6-(4-ethylpiperazin-1-yl)benzo[b][1,4]benzothiazepine?
The InChIKey is XKYHPBZGBMQWHK-WLHGVMLRSA-N. The full InChI is InChI=1S/C19H21N3S.C4H4O4/c1-2-21-11-13-22(14-12-21)19-15-7-3-5-9-17(15)23-18-10-6-4-8-16(18)20-19;5-3(6)1-2-4(7)8/h3-10H,2,11-14H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;6-(4-ethylpiperazin-1-yl)benzo[b][1,4]benzothiazepine?
(E)-but-2-enedioic acid;6-(4-ethylpiperazin-1-yl)benzo[b][1,4]benzothiazepine has a molecular weight of 439.54 g/mol, XLogP of 3.58, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;6-(4-ethylpiperazin-1-yl)benzo[b][1,4]benzothiazepine is sourced from PubChem (CID 156619749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).