bis((E)-but-2-enedioic acid);1-methyl-4-(2-phenylsulfanyl-1-thiophen-2-ylethyl)piperazine

C25H30N2O8S2 — CID 6445715

IUPACbis((E)-but-2-enedioic acid);1-methyl-4-(2-phenylsulfanyl-1-thiophen-2-ylethyl)piperazine
SMILESCN1CCN(C(CSc2ccccc2)c2cccs2)CC1.O=C(O)/C=C/C(=O)O.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C17H22N2S2.2C4H4O4/c1-18-9-11-19(12-10-18)16(17-8-5-13-20-17)14-21-15-6-3-2-4-7-15;2*5-3(6)1-2-4(7)8/h2-8,13,16H,9-12,14H2,1H3;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1+
InChIKeyPIRZQNNFGBIJBG-LVEZLNDCSA-N
MW550.66 g/mol
LogP3.25
Rot. Bonds9

About bis((E)-but-2-enedioic acid);1-methyl-4-(2-phenylsulfanyl-1-thiophen-2-ylethyl)piperazine

bis((E)-but-2-enedioic acid);1-methyl-4-(2-phenylsulfanyl-1-thiophen-2-ylethyl)piperazine (PubChem CID 6445715) has the molecular formula C25H30N2O8S2 and a molecular weight of 550.66 g/mol. Its IUPAC name is bis((E)-but-2-enedioic acid);1-methyl-4-(2-phenylsulfanyl-1-thiophen-2-ylethyl)piperazine.

Molecular Properties

Compound Namebis((E)-but-2-enedioic acid);1-methyl-4-(2-phenylsulfanyl-1-thiophen-2-ylethyl)piperazine
PubChem CID6445715
Molecular FormulaC25H30N2O8S2
Molecular Weight550.66 g/mol
Exact Mass550.14
IUPAC Namebis((E)-but-2-enedioic acid);1-methyl-4-(2-phenylsulfanyl-1-thiophen-2-ylethyl)piperazine
SMILESCN1CCN(C(CSc2ccccc2)c2cccs2)CC1.O=C(O)/C=C/C(=O)O.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C17H22N2S2.2C4H4O4/c1-18-9-11-19(12-10-18)16(17-8-5-13-20-17)14-21-15-6-3-2-4-7-15;2*5-3(6)1-2-4(7)8/h2-8,13,16H,9-12,14H2,1H3;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1+
InChIKeyPIRZQNNFGBIJBG-LVEZLNDCSA-N
XLogP3.25
TPSA155.68 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.66
LogP ≤ 53.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

Piperazine, 1-(4,5-dihydrothieno(2,3-b)(1)benzothiepin-4-yl)-4-methyl-, maleate (1:1)
CID 6444731
Ethylamine, 2-(1-piperidino)-2-(2-thenyl)-, maleate
CID 6434759
Piperazine, 1-(4,9-dihydrothieno(2,3-c)(2)benzothiepin-4-yl)-4-methyl-, maleate (1:1)
CID 6444663
Piperazine, 1-methyl-4-(3-phenyl-1-(2-thienyl)propyl)-, (Z)-2-butenedioate (1:2)
CID 6445714
Thenalidine maleate
CID 6452910
4-(4-Methylpiperazino)-4,5-dihydro-10H-benzo(a)thieno(2,3-d)cycloheptene maleate
CID 138752620
(E)-but-2-enedioic acid;N-(2-methylpropyl)-N-(thiophen-2-ylmethyl)piperidin-4-amine
CID 68574999
but-2-enedioic acid;N-(2-methylpropyl)-N-(thiophen-2-ylmethyl)piperidin-4-amine
CID 68575002
(Z)-but-2-enedioic acid;5-[(2-fluorophenyl)methyl]-6-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridine
CID 70270908
but-2-enedioic acid;5-[(2-fluorophenyl)methyl]-6-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridine
CID 70270910
6-(3-phenylsulfanylpropyl)-1-(thiophen-2-ylmethyl)-2H-pyridine-5-carboxylic acid
CID 123957796
(Z)-but-2-enedioic acid;1-(5,10-dihydrothieno[2,3-c][2]benzothiepin-10-yl)-4-methylpiperazine
CID 20839882

Frequently Asked Questions

What is the IUPAC name of bis((E)-but-2-enedioic acid);1-methyl-4-(2-phenylsulfanyl-1-thiophen-2-ylethyl)piperazine?
The IUPAC name of bis((E)-but-2-enedioic acid);1-methyl-4-(2-phenylsulfanyl-1-thiophen-2-ylethyl)piperazine (CID 6445715) is bis((E)-but-2-enedioic acid);1-methyl-4-(2-phenylsulfanyl-1-thiophen-2-ylethyl)piperazine.
What is the SMILES notation for bis((E)-but-2-enedioic acid);1-methyl-4-(2-phenylsulfanyl-1-thiophen-2-ylethyl)piperazine?
The canonical SMILES for bis((E)-but-2-enedioic acid);1-methyl-4-(2-phenylsulfanyl-1-thiophen-2-ylethyl)piperazine is CN1CCN(C(CSc2ccccc2)c2cccs2)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);1-methyl-4-(2-phenylsulfanyl-1-thiophen-2-ylethyl)piperazine?
The InChIKey is PIRZQNNFGBIJBG-LVEZLNDCSA-N. The full InChI is InChI=1S/C17H22N2S2.2C4H4O4/c1-18-9-11-19(12-10-18)16(17-8-5-13-20-17)14-21-15-6-3-2-4-7-15;2*5-3(6)1-2-4(7)8/h2-8,13,16H,9-12,14H2,1H3;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);1-methyl-4-(2-phenylsulfanyl-1-thiophen-2-ylethyl)piperazine?
bis((E)-but-2-enedioic acid);1-methyl-4-(2-phenylsulfanyl-1-thiophen-2-ylethyl)piperazine has a molecular weight of 550.66 g/mol, XLogP of 3.25, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis((E)-but-2-enedioic acid);1-methyl-4-(2-phenylsulfanyl-1-thiophen-2-ylethyl)piperazine is sourced from PubChem (CID 6445715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).