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

C29H34N2O9S2 — CID 6446343

IUPACbis((E)-but-2-enedioic acid);2-[4-(3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazin-1-yl]ethanol
SMILESCSc1ccc2c(c1)CC(N1CCN(CCO)CC1)c1ccccc1S2.O=C(O)/C=C/C(=O)O.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C21H26N2OS2.2C4H4O4/c1-25-17-6-7-20-16(14-17)15-19(18-4-2-3-5-21(18)26-20)23-10-8-22(9-11-23)12-13-24;2*5-3(6)1-2-4(7)8/h2-7,14,19,24H,8-13,15H2,1H3;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1+
InChIKeyXBQUMXBHMXLMBD-LVEZLNDCSA-N
MW618.73 g/mol
LogP3.19
Rot. Bonds8

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

bis((E)-but-2-enedioic acid);2-[4-(3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazin-1-yl]ethanol (PubChem CID 6446343) has the molecular formula C29H34N2O9S2 and a molecular weight of 618.73 g/mol. Its IUPAC name is bis((E)-but-2-enedioic acid);2-[4-(3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazin-1-yl]ethanol.

Molecular Properties

Compound Namebis((E)-but-2-enedioic acid);2-[4-(3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazin-1-yl]ethanol
PubChem CID6446343
Molecular FormulaC29H34N2O9S2
Molecular Weight618.73 g/mol
Exact Mass618.17
IUPAC Namebis((E)-but-2-enedioic acid);2-[4-(3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazin-1-yl]ethanol
SMILESCSc1ccc2c(c1)CC(N1CCN(CCO)CC1)c1ccccc1S2.O=C(O)/C=C/C(=O)O.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C21H26N2OS2.2C4H4O4/c1-25-17-6-7-20-16(14-17)15-19(18-4-2-3-5-21(18)26-20)23-10-8-22(9-11-23)12-13-24;2*5-3(6)1-2-4(7)8/h2-7,14,19,24H,8-13,15H2,1H3;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1+
InChIKeyXBQUMXBHMXLMBD-LVEZLNDCSA-N
XLogP3.19
TPSA175.91 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500618.73
LogP ≤ 53.19
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_thio_676_A(10)', 'substructure': 'N/A'}, {'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
Vufb 10662
CID 6444380
Piperazine, 1-(10,11-dihydro-8-(ethylthio)-3-fluorodibenzo(b,f)thiepin-10-yl)-4-methyl-, (Z)-2-butenedioate (1:1)
CID 6447091
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
Piperazine, 1-(10,11-dihydro-8-fluorodibenzo(b,f)thiepin-10-yl)-4-methyl-, maleate (1:1)
CID 3034315
1-Piperazineethanol, 4-(10,11-dihydro-8-(methylthio)dibenzo(b,f)thiepin-10-yl)-, dimethanesulfonate
CID 3045671
1-Piperazineethanol, 4-(10,11-dihydro-8-(methylsulfinyl)dibenzo(b,f)thiepin-10-yl)-, hydrochloride, hydrate (1:2:1)
CID 3045673
1-Piperazinepropanol, 4-(10,11-dihydro-8-(methylsulfonyl)dibenzo(b,f)thiepin-10-yl)-, S-oxide,ethanedioate (1:1)
CID 3058157
1-Piperazineethanol, 4-(10,11-dihydro-8-(methylthio)dibenzo(b,f)thiepin-10-yl)-alpha-ethyl-, monomethanesulfonate
CID 3070451

Frequently Asked Questions

What is the IUPAC name of bis((E)-but-2-enedioic acid);2-[4-(3-methylsulfanyl-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-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazin-1-yl]ethanol (CID 6446343) is bis((E)-but-2-enedioic acid);2-[4-(3-methylsulfanyl-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-methylsulfanyl-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-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazin-1-yl]ethanol is CSc1ccc2c(c1)CC(N1CCN(CCO)CC1)c1ccccc1S2.O=C(O)/C=C/C(=O)O.O=C(O)/C=C/C(=O)O.
What is the InChIKey of bis((E)-but-2-enedioic acid);2-[4-(3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazin-1-yl]ethanol?
The InChIKey is XBQUMXBHMXLMBD-LVEZLNDCSA-N. The full InChI is InChI=1S/C21H26N2OS2.2C4H4O4/c1-25-17-6-7-20-16(14-17)15-19(18-4-2-3-5-21(18)26-20)23-10-8-22(9-11-23)12-13-24;2*5-3(6)1-2-4(7)8/h2-7,14,19,24H,8-13,15H2,1H3;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-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazin-1-yl]ethanol?
bis((E)-but-2-enedioic acid);2-[4-(3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazin-1-yl]ethanol has a molecular weight of 618.73 g/mol, XLogP of 3.19, 8 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for bis((E)-but-2-enedioic acid);2-[4-(3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazin-1-yl]ethanol is sourced from PubChem (CID 6446343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).