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

C30H36N2O9S — CID 6448292

IUPACbis((E)-but-2-enedioic acid);2-[4-(2-ethyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]ethanol
SMILESCCc1ccc2c(c1)Sc1ccccc1CC2N1CCN(CCO)CC1.O=C(O)/C=C/C(=O)O.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C22H28N2OS.2C4H4O4/c1-2-17-7-8-19-20(24-11-9-23(10-12-24)13-14-25)16-18-5-3-4-6-21(18)26-22(19)15-17;2*5-3(6)1-2-4(7)8/h3-8,15,20,25H,2,9-14,16H2,1H3;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1+
InChIKeyWPLRYQGXKRFSCV-LVEZLNDCSA-N
MW600.69 g/mol
LogP3.03
Rot. Bonds8

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

bis((E)-but-2-enedioic acid);2-[4-(2-ethyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]ethanol (PubChem CID 6448292) has the molecular formula C30H36N2O9S and a molecular weight of 600.69 g/mol. Its IUPAC name is bis((E)-but-2-enedioic acid);2-[4-(2-ethyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]ethanol.

Molecular Properties

Compound Namebis((E)-but-2-enedioic acid);2-[4-(2-ethyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]ethanol
PubChem CID6448292
Molecular FormulaC30H36N2O9S
Molecular Weight600.69 g/mol
Exact Mass600.21
IUPAC Namebis((E)-but-2-enedioic acid);2-[4-(2-ethyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]ethanol
SMILESCCc1ccc2c(c1)Sc1ccccc1CC2N1CCN(CCO)CC1.O=C(O)/C=C/C(=O)O.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C22H28N2OS.2C4H4O4/c1-2-17-7-8-19-20(24-11-9-23(10-12-24)13-14-25)16-18-5-3-4-6-21(18)26-22(19)15-17;2*5-3(6)1-2-4(7)8/h3-8,15,20,25H,2,9-14,16H2,1H3;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1+
InChIKeyWPLRYQGXKRFSCV-LVEZLNDCSA-N
XLogP3.03
TPSA175.91 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500600.69
LogP ≤ 53.03
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-(2-ethyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]ethanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-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-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
Piperazine, 1-(10,11-dihydro-8-(methylsulfonyl)dibenzo(b,f)thiepin-10-yl)-4-methyl-, (2Z)-2-butenedioate (1:1)
CID 6436535
Piperazine, 1-(10,11-dihydrodibenzo(b,f)thiepin-10-yl)-4-methyl-, maleate (1:1)
CID 6437339
1-Piperazinecarboxylic acid, 4-(10,11-dihydrodibenzo(b,f)thiepin-10-yl)-, ethyl ester, maleate (1:1)
CID 6444458

Frequently Asked Questions

What is the IUPAC name of bis((E)-but-2-enedioic acid);2-[4-(2-ethyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]ethanol?
The IUPAC name of bis((E)-but-2-enedioic acid);2-[4-(2-ethyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]ethanol (CID 6448292) is bis((E)-but-2-enedioic acid);2-[4-(2-ethyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]ethanol.
What is the SMILES notation for bis((E)-but-2-enedioic acid);2-[4-(2-ethyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]ethanol?
The canonical SMILES for bis((E)-but-2-enedioic acid);2-[4-(2-ethyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]ethanol is CCc1ccc2c(c1)Sc1ccccc1CC2N1CCN(CCO)CC1.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-(2-ethyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]ethanol?
The InChIKey is WPLRYQGXKRFSCV-LVEZLNDCSA-N. The full InChI is InChI=1S/C22H28N2OS.2C4H4O4/c1-2-17-7-8-19-20(24-11-9-23(10-12-24)13-14-25)16-18-5-3-4-6-21(18)26-22(19)15-17;2*5-3(6)1-2-4(7)8/h3-8,15,20,25H,2,9-14,16H2,1H3;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-(2-ethyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]ethanol?
bis((E)-but-2-enedioic acid);2-[4-(2-ethyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]ethanol has a molecular weight of 600.69 g/mol, XLogP of 3.03, 8 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-(2-ethyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]ethanol is sourced from PubChem (CID 6448292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).