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

C24H28N2O4SSe — CID 6445674

IUPAC(E)-but-2-enedioic acid;1-methyl-4-(3-methylselanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine
SMILESC[Se]c1ccc2c(c1)C(N1CCN(C)CC1)Cc1ccccc1S2.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C20H24N2SSe.C4H4O4/c1-21-9-11-22(12-10-21)18-13-15-5-3-4-6-19(15)23-20-8-7-16(24-2)14-17(18)20;5-3(6)1-2-4(7)8/h3-8,14,18H,9-13H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyNSUWNDUGUPXWQM-WLHGVMLRSA-N
MW519.53 g/mol
LogP2.77
Rot. Bonds4

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

(E)-but-2-enedioic acid;1-methyl-4-(3-methylselanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine (PubChem CID 6445674) has the molecular formula C24H28N2O4SSe and a molecular weight of 519.53 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;1-methyl-4-(3-methylselanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;1-methyl-4-(3-methylselanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine
PubChem CID6445674
Molecular FormulaC24H28N2O4SSe
Molecular Weight519.53 g/mol
Exact Mass520.09
IUPAC Name(E)-but-2-enedioic acid;1-methyl-4-(3-methylselanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine
SMILESC[Se]c1ccc2c(c1)C(N1CCN(C)CC1)Cc1ccccc1S2.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C20H24N2SSe.C4H4O4/c1-21-9-11-22(12-10-21)18-13-15-5-3-4-6-19(15)23-20-8-7-16(24-2)14-17(18)20;5-3(6)1-2-4(7)8/h3-8,14,18H,9-13H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyNSUWNDUGUPXWQM-WLHGVMLRSA-N
XLogP2.77
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.53
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;1-methyl-4-(3-methylselanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine?
The IUPAC name of (E)-but-2-enedioic acid;1-methyl-4-(3-methylselanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine (CID 6445674) is (E)-but-2-enedioic acid;1-methyl-4-(3-methylselanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine.
What is the SMILES notation for (E)-but-2-enedioic acid;1-methyl-4-(3-methylselanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine?
The canonical SMILES for (E)-but-2-enedioic acid;1-methyl-4-(3-methylselanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine is C[Se]c1ccc2c(c1)C(N1CCN(C)CC1)Cc1ccccc1S2.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;1-methyl-4-(3-methylselanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine?
The InChIKey is NSUWNDUGUPXWQM-WLHGVMLRSA-N. The full InChI is InChI=1S/C20H24N2SSe.C4H4O4/c1-21-9-11-22(12-10-21)18-13-15-5-3-4-6-19(15)23-20-8-7-16(24-2)14-17(18)20;5-3(6)1-2-4(7)8/h3-8,14,18H,9-13H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;1-methyl-4-(3-methylselanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine?
(E)-but-2-enedioic acid;1-methyl-4-(3-methylselanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine has a molecular weight of 519.53 g/mol, XLogP of 2.77, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;1-methyl-4-(3-methylselanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine is sourced from PubChem (CID 6445674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).