(E)-but-2-enedioic acid;2-[4-(1-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]ethanol

C24H27FN2O5S — CID 6447289

IUPAC(E)-but-2-enedioic acid;2-[4-(1-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]ethanol
SMILESO=C(O)/C=C/C(=O)O.OCCN1CCN(C2Cc3ccccc3Sc3c(F)cccc32)CC1
InChIInChI=1S/C20H23FN2OS.C4H4O4/c21-17-6-3-5-16-18(23-10-8-22(9-11-23)12-13-24)14-15-4-1-2-7-19(15)25-20(16)17;5-3(6)1-2-4(7)8/h1-7,18,24H,8-14H2;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyFLJXOFUQUDUIGZ-WLHGVMLRSA-N
MW474.55 g/mol
LogP2.90
Rot. Bonds5

About (E)-but-2-enedioic acid;2-[4-(1-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]ethanol

(E)-but-2-enedioic acid;2-[4-(1-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]ethanol (PubChem CID 6447289) has the molecular formula C24H27FN2O5S and a molecular weight of 474.55 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;2-[4-(1-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]ethanol.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;2-[4-(1-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]ethanol
PubChem CID6447289
Molecular FormulaC24H27FN2O5S
Molecular Weight474.55 g/mol
Exact Mass474.16
IUPAC Name(E)-but-2-enedioic acid;2-[4-(1-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]ethanol
SMILESO=C(O)/C=C/C(=O)O.OCCN1CCN(C2Cc3ccccc3Sc3c(F)cccc32)CC1
InChIInChI=1S/C20H23FN2OS.C4H4O4/c21-17-6-3-5-16-18(23-10-8-22(9-11-23)12-13-24)14-15-4-1-2-7-19(15)25-20(16)17;5-3(6)1-2-4(7)8/h1-7,18,24H,8-14H2;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyFLJXOFUQUDUIGZ-WLHGVMLRSA-N
XLogP2.90
TPSA101.31 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.55
LogP ≤ 52.90
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

Methiothepin Maleate
CID 5358812
(Z)-but-2-enedioic acid;1-methyl-4-[(2-phenylsulfanylphenyl)methyl]piperazine
CID 15945681
2-[4-(3-dibenzo[b,e]thiepin-11(6H)-ylidenepropyl)-1-piperazinyl]ethanol
CID 23723168
(Z)-but-2-enedioic acid;2-[4-(3-chloro-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]ethanol
CID 44521949
Vufb 10662
CID 6444380
Piperazine, 1-(10,11-dihydro-3-fluoro-8-(1-methylethyl)dibenzo(b,f)thiepin-10-yl)-4-methyl-, (Z)-2-butenedioate (1:1)
CID 6447088
Piperazine, 1-(10,11-dihydro-8-(ethylthio)-3-fluorodibenzo(b,f)thiepin-10-yl)-4-methyl-, (Z)-2-butenedioate (1:1)
CID 6447091
1-(7-Fluorodibenzo[b,f]thiepin-10-yl)-4-methylpiperazine
CID 9549651
1-Methyl-4-[7-(trifluoromethyl)-10,11-dihydrodibenzo[b,f]thiepin-10-yl]piperazine
CID 13247615
(Z)-but-2-enedioic acid;1-(9-fluoro-3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine
CID 20840310
1-(3-Fluoro-8-isopropyl-10,11-dihydrodibenzo[b,f]thiepin-10-yl)piperazine
CID 23723104
1-(8-Chloro-2-fluoro-10,11-dihydrodibenzo[b,f]thiepin-10-yl)-4-methylpiperazine
CID 23723132

Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;2-[4-(1-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]ethanol?
The IUPAC name of (E)-but-2-enedioic acid;2-[4-(1-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]ethanol (CID 6447289) is (E)-but-2-enedioic acid;2-[4-(1-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]ethanol.
What is the SMILES notation for (E)-but-2-enedioic acid;2-[4-(1-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]ethanol?
The canonical SMILES for (E)-but-2-enedioic acid;2-[4-(1-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]ethanol is O=C(O)/C=C/C(=O)O.OCCN1CCN(C2Cc3ccccc3Sc3c(F)cccc32)CC1.
What is the InChIKey of (E)-but-2-enedioic acid;2-[4-(1-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]ethanol?
The InChIKey is FLJXOFUQUDUIGZ-WLHGVMLRSA-N. The full InChI is InChI=1S/C20H23FN2OS.C4H4O4/c21-17-6-3-5-16-18(23-10-8-22(9-11-23)12-13-24)14-15-4-1-2-7-19(15)25-20(16)17;5-3(6)1-2-4(7)8/h1-7,18,24H,8-14H2;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;2-[4-(1-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]ethanol?
(E)-but-2-enedioic acid;2-[4-(1-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]ethanol has a molecular weight of 474.55 g/mol, XLogP of 2.90, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;2-[4-(1-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]ethanol is sourced from PubChem (CID 6447289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).