2-[4-[(3Z)-3-(6H-benzo[c][1]benzothiepin-11-ylidene)propyl]piperazin-1-yl]ethanol;(Z)-but-2-enedioic acid

C27H32N2O5S — CID 23723168

IUPAC2-[4-[(3Z)-3-(6H-benzo[c][1]benzothiepin-11-ylidene)propyl]piperazin-1-yl]ethanol;(Z)-but-2-enedioic acid
SMILESO=C(O)/C=C\C(=O)O.OCCN1CCN(CC/C=C2/c3ccccc3CSc3ccccc32)CC1
InChIInChI=1S/C23H28N2OS.C4H4O4/c26-17-16-25-14-12-24(13-15-25)11-5-9-21-20-7-2-1-6-19(20)18-27-23-10-4-3-8-22(21)23;5-3(6)1-2-4(7)8/h1-4,6-10,26H,5,11-18H2;1-2H,(H,5,6)(H,7,8)/b21-9-;2-1-
InChIKeyRTCAFOGJVQWLHA-HGHRZLCYSA-N
MW496.63 g/mol
LogP3.44
Rot. Bonds7

About 2-[4-[(3Z)-3-(6H-benzo[c][1]benzothiepin-11-ylidene)propyl]piperazin-1-yl]ethanol;(Z)-but-2-enedioic acid

2-[4-[(3Z)-3-(6H-benzo[c][1]benzothiepin-11-ylidene)propyl]piperazin-1-yl]ethanol;(Z)-but-2-enedioic acid (PubChem CID 23723168) has the molecular formula C27H32N2O5S and a molecular weight of 496.63 g/mol. Its IUPAC name is 2-[4-[(3Z)-3-(6H-benzo[c][1]benzothiepin-11-ylidene)propyl]piperazin-1-yl]ethanol;(Z)-but-2-enedioic acid.

Molecular Properties

Compound Name2-[4-[(3Z)-3-(6H-benzo[c][1]benzothiepin-11-ylidene)propyl]piperazin-1-yl]ethanol;(Z)-but-2-enedioic acid
PubChem CID23723168
Molecular FormulaC27H32N2O5S
Molecular Weight496.63 g/mol
Exact Mass496.20
IUPAC Name2-[4-[(3Z)-3-(6H-benzo[c][1]benzothiepin-11-ylidene)propyl]piperazin-1-yl]ethanol;(Z)-but-2-enedioic acid
SMILESO=C(O)/C=C\C(=O)O.OCCN1CCN(CC/C=C2/c3ccccc3CSc3ccccc32)CC1
InChIInChI=1S/C23H28N2OS.C4H4O4/c26-17-16-25-14-12-24(13-15-25)11-5-9-21-20-7-2-1-6-19(20)18-27-23-10-4-3-8-22(21)23;5-3(6)1-2-4(7)8/h1-4,6-10,26H,5,11-18H2;1-2H,(H,5,6)(H,7,8)/b21-9-;2-1-
InChIKeyRTCAFOGJVQWLHA-HGHRZLCYSA-N
XLogP3.44
TPSA101.31 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.63
LogP ≤ 53.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N,N-dimethyl-N-[3-(11-methyl-6,11-dihydrodibenzo[b,e]thiepin-6-yl)propyl]amine
CID 14291980
(Z)-but-2-enedioic acid;(3E)-3-(9-fluoro-6H-benzo[c][1]benzothiepin-11-ylidene)-N,N-dimethylpropan-1-amine
CID 15945683
Dibenzo(b,e)thiepin-11-carbonitrile, 6,11-dihydro-11-(3-(4-methyl-1-piperazinyl)propyl)-, (Z)-2-butenedioate (1:2)
CID 6435468
1-Piperazineethanol, 4-(10,11-dihydrodibenzo(b,f)thiepin-10-yl)-, maleate (1:1)
CID 6444468
1-Piperazinepropanol, 4-(10,11-dihydrodibenzo(b,f)thiepin-10-yl)-, maleate (1:1)
CID 6444756
Piperidine, 4-(10,11-dihydrodibenzo(b,f)thiepin-10-yl)-1-methyl-, maleate (1:1)
CID 6444760
1-Piperazineethanol, 4-(10,11-dihydro-2-(methylthio)dibenzo(b,f)thiepin-10-yl)-, (Z)-2-butenedioate (1:2)
CID 6446343
1-Piperazineethanol, 4-(10,11-dihydro-6-fluorodibenzo(b,f)thiepin-10-yl)-, (Z)-2-butenedioate
CID 6447289
Piperazine, 1-(((6,11-dihydrodibenzo(b,e)thiepin-11-yl)thio)acetyl)-4-methyl-, (Z)-2-butenedioate (1:1)
CID 6447295
1-Propanamine, N,N-dimethyl-3-(9-fluorodibenzo(b,e)thiepin-11(6H)-ylidene)-, (E)-, (Z)-2-butenedioate (1:1)
CID 6448121
1-Propanamine, 3-(2,9-difluorodibenzo(b,e)thiepin-11(6H)-ylidene)-N,N-dimethyl-, (E)-, (Z)-2-butenedioate (1:1)
CID 6448122
1-Piperazineethanol, 4-(10,11-dihydro-7-ethyldibenzo(b,f)thiepin-10-yl)-, (Z)-2-butenedioate (1:2) (salt)
CID 6448292

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3Z)-3-(6H-benzo[c][1]benzothiepin-11-ylidene)propyl]piperazin-1-yl]ethanol;(Z)-but-2-enedioic acid?
The IUPAC name of 2-[4-[(3Z)-3-(6H-benzo[c][1]benzothiepin-11-ylidene)propyl]piperazin-1-yl]ethanol;(Z)-but-2-enedioic acid (CID 23723168) is 2-[4-[(3Z)-3-(6H-benzo[c][1]benzothiepin-11-ylidene)propyl]piperazin-1-yl]ethanol;(Z)-but-2-enedioic acid.
What is the SMILES notation for 2-[4-[(3Z)-3-(6H-benzo[c][1]benzothiepin-11-ylidene)propyl]piperazin-1-yl]ethanol;(Z)-but-2-enedioic acid?
The canonical SMILES for 2-[4-[(3Z)-3-(6H-benzo[c][1]benzothiepin-11-ylidene)propyl]piperazin-1-yl]ethanol;(Z)-but-2-enedioic acid is O=C(O)/C=C\C(=O)O.OCCN1CCN(CC/C=C2/c3ccccc3CSc3ccccc32)CC1.
What is the InChIKey of 2-[4-[(3Z)-3-(6H-benzo[c][1]benzothiepin-11-ylidene)propyl]piperazin-1-yl]ethanol;(Z)-but-2-enedioic acid?
The InChIKey is RTCAFOGJVQWLHA-HGHRZLCYSA-N. The full InChI is InChI=1S/C23H28N2OS.C4H4O4/c26-17-16-25-14-12-24(13-15-25)11-5-9-21-20-7-2-1-6-19(20)18-27-23-10-4-3-8-22(21)23;5-3(6)1-2-4(7)8/h1-4,6-10,26H,5,11-18H2;1-2H,(H,5,6)(H,7,8)/b21-9-;2-1-.
What are the key properties of 2-[4-[(3Z)-3-(6H-benzo[c][1]benzothiepin-11-ylidene)propyl]piperazin-1-yl]ethanol;(Z)-but-2-enedioic acid?
2-[4-[(3Z)-3-(6H-benzo[c][1]benzothiepin-11-ylidene)propyl]piperazin-1-yl]ethanol;(Z)-but-2-enedioic acid has a molecular weight of 496.63 g/mol, XLogP of 3.44, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3Z)-3-(6H-benzo[c][1]benzothiepin-11-ylidene)propyl]piperazin-1-yl]ethanol;(Z)-but-2-enedioic acid is sourced from PubChem (CID 23723168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).