bis((E)-but-2-enedioic acid);2-[4-(3-chloro-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazin-1-yl]ethanol

C28H30ClFN2O9S — CID 6446045

IUPACbis((E)-but-2-enedioic acid);2-[4-(3-chloro-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazin-1-yl]ethanol
SMILESO=C(O)/C=C/C(=O)O.O=C(O)/C=C/C(=O)O.OCCN1CCN(C2Cc3cc(Cl)ccc3Sc3cc(F)ccc32)CC1
InChIInChI=1S/C20H22ClFN2OS.2C4H4O4/c21-15-1-4-19-14(11-15)12-18(17-3-2-16(22)13-20(17)26-19)24-7-5-23(6-8-24)9-10-25;2*5-3(6)1-2-4(7)8/h1-4,11,13,18,25H,5-10,12H2;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1+
InChIKeyLWZYKEJRAOVWAU-LVEZLNDCSA-N
MW625.07 g/mol
LogP3.26
Rot. Bonds7

About bis((E)-but-2-enedioic acid);2-[4-(3-chloro-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazin-1-yl]ethanol

bis((E)-but-2-enedioic acid);2-[4-(3-chloro-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazin-1-yl]ethanol (PubChem CID 6446045) has the molecular formula C28H30ClFN2O9S and a molecular weight of 625.07 g/mol. Its IUPAC name is bis((E)-but-2-enedioic acid);2-[4-(3-chloro-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazin-1-yl]ethanol.

Molecular Properties

Compound Namebis((E)-but-2-enedioic acid);2-[4-(3-chloro-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazin-1-yl]ethanol
PubChem CID6446045
Molecular FormulaC28H30ClFN2O9S
Molecular Weight625.07 g/mol
Exact Mass624.13
IUPAC Namebis((E)-but-2-enedioic acid);2-[4-(3-chloro-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazin-1-yl]ethanol
SMILESO=C(O)/C=C/C(=O)O.O=C(O)/C=C/C(=O)O.OCCN1CCN(C2Cc3cc(Cl)ccc3Sc3cc(F)ccc32)CC1
InChIInChI=1S/C20H22ClFN2OS.2C4H4O4/c21-15-1-4-19-14(11-15)12-18(17-3-2-16(22)13-20(17)26-19)24-7-5-23(6-8-24)9-10-25;2*5-3(6)1-2-4(7)8/h1-4,11,13,18,25H,5-10,12H2;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1+
InChIKeyLWZYKEJRAOVWAU-LVEZLNDCSA-N
XLogP3.26
TPSA175.91 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500625.07
LogP ≤ 53.26
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze bis((E)-but-2-enedioic acid);2-[4-(3-chloro-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazin-1-yl]ethanol with MolForge

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Related Compounds

Octoclothepin maleate
CID 11957654
4-(2-Chloro-10,11-dihydrodibenzo(b,f)thiepin-10-yl)-1-piperazineethanol
CID 151604
1-(8-Chloro-10,11-dihydrodibenzo[b,f]thiepin-10-yl)-4-(3-methoxypropyl)piperazine
CID 13446805
(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
Docloxythepin succinate
CID 151603
1-Piperazinepropanol, 4-(8-chloro-10,11-dihydrodibenzo(b,f)thiepin-10-yl)-
CID 207620
Heptanoic acid, 3-(4-(8-chloro-10,11-dihydrodibenzo(b,f)thiepin-10-yl)-1-piperazinyl)propyl ester, (Z)-2-butenedioate (1:2)
CID 6434198
Vufb 10662
CID 6444380
CID 9549646
CID 9549646
(Z)-but-2-enedioic acid;1-(3-chloro-2-fluorobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine
CID 9549701
CID 9549749
CID 9549749
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 bis((E)-but-2-enedioic acid);2-[4-(3-chloro-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazin-1-yl]ethanol?
The IUPAC name of bis((E)-but-2-enedioic acid);2-[4-(3-chloro-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazin-1-yl]ethanol (CID 6446045) is bis((E)-but-2-enedioic acid);2-[4-(3-chloro-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazin-1-yl]ethanol.
What is the SMILES notation for bis((E)-but-2-enedioic acid);2-[4-(3-chloro-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazin-1-yl]ethanol?
The canonical SMILES for bis((E)-but-2-enedioic acid);2-[4-(3-chloro-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazin-1-yl]ethanol is O=C(O)/C=C/C(=O)O.O=C(O)/C=C/C(=O)O.OCCN1CCN(C2Cc3cc(Cl)ccc3Sc3cc(F)ccc32)CC1.
What is the InChIKey of bis((E)-but-2-enedioic acid);2-[4-(3-chloro-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazin-1-yl]ethanol?
The InChIKey is LWZYKEJRAOVWAU-LVEZLNDCSA-N. The full InChI is InChI=1S/C20H22ClFN2OS.2C4H4O4/c21-15-1-4-19-14(11-15)12-18(17-3-2-16(22)13-20(17)26-19)24-7-5-23(6-8-24)9-10-25;2*5-3(6)1-2-4(7)8/h1-4,11,13,18,25H,5-10,12H2;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1+.
What are the key properties of bis((E)-but-2-enedioic acid);2-[4-(3-chloro-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazin-1-yl]ethanol?
bis((E)-but-2-enedioic acid);2-[4-(3-chloro-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazin-1-yl]ethanol has a molecular weight of 625.07 g/mol, XLogP of 3.26, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis((E)-but-2-enedioic acid);2-[4-(3-chloro-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazin-1-yl]ethanol is sourced from PubChem (CID 6446045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).