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

C28H32N2O8S — CID 6444724

IUPACbis((E)-but-2-enedioic acid);1-methyl-4-(3-methyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine
SMILESCc1ccc2c(c1)C(N1CCN(C)CC1)Cc1ccccc1S2.O=C(O)/C=C/C(=O)O.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C20H24N2S.2C4H4O4/c1-15-7-8-20-17(13-15)18(22-11-9-21(2)10-12-22)14-16-5-3-4-6-19(16)23-20;2*5-3(6)1-2-4(7)8/h3-8,13,18H,9-12,14H2,1-2H3;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1+
InChIKeyHZWKMFUPBUIUMB-LVEZLNDCSA-N
MW556.64 g/mol
LogP3.41
Rot. Bonds5

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

bis((E)-but-2-enedioic acid);1-methyl-4-(3-methyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine (PubChem CID 6444724) has the molecular formula C28H32N2O8S and a molecular weight of 556.64 g/mol. Its IUPAC name is bis((E)-but-2-enedioic acid);1-methyl-4-(3-methyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine.

Molecular Properties

Compound Namebis((E)-but-2-enedioic acid);1-methyl-4-(3-methyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine
PubChem CID6444724
Molecular FormulaC28H32N2O8S
Molecular Weight556.64 g/mol
Exact Mass556.19
IUPAC Namebis((E)-but-2-enedioic acid);1-methyl-4-(3-methyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine
SMILESCc1ccc2c(c1)C(N1CCN(C)CC1)Cc1ccccc1S2.O=C(O)/C=C/C(=O)O.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C20H24N2S.2C4H4O4/c1-15-7-8-20-17(13-15)18(22-11-9-21(2)10-12-22)14-16-5-3-4-6-19(16)23-20;2*5-3(6)1-2-4(7)8/h3-8,13,18H,9-12,14H2,1-2H3;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1+
InChIKeyHZWKMFUPBUIUMB-LVEZLNDCSA-N
XLogP3.41
TPSA155.68 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.64
LogP ≤ 53.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of bis((E)-but-2-enedioic acid);1-methyl-4-(3-methyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine?
The IUPAC name of bis((E)-but-2-enedioic acid);1-methyl-4-(3-methyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine (CID 6444724) is bis((E)-but-2-enedioic acid);1-methyl-4-(3-methyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine.
What is the SMILES notation for bis((E)-but-2-enedioic acid);1-methyl-4-(3-methyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine?
The canonical SMILES for bis((E)-but-2-enedioic acid);1-methyl-4-(3-methyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine is Cc1ccc2c(c1)C(N1CCN(C)CC1)Cc1ccccc1S2.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-(3-methyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine?
The InChIKey is HZWKMFUPBUIUMB-LVEZLNDCSA-N. The full InChI is InChI=1S/C20H24N2S.2C4H4O4/c1-15-7-8-20-17(13-15)18(22-11-9-21(2)10-12-22)14-16-5-3-4-6-19(16)23-20;2*5-3(6)1-2-4(7)8/h3-8,13,18H,9-12,14H2,1-2H3;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-(3-methyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine?
bis((E)-but-2-enedioic acid);1-methyl-4-(3-methyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine has a molecular weight of 556.64 g/mol, XLogP of 3.41, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis((E)-but-2-enedioic acid);1-methyl-4-(3-methyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine is sourced from PubChem (CID 6444724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).