(Z)-but-2-enedioic acid;ethyl 4-(5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine-1-carboxylate

C25H28N2O6S — CID 6444458

IUPAC(Z)-but-2-enedioic acid;ethyl 4-(5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C2Cc3ccccc3Sc3ccccc32)CC1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C21H24N2O2S.C4H4O4/c1-2-25-21(24)23-13-11-22(12-14-23)18-15-16-7-3-5-9-19(16)26-20-10-6-4-8-17(18)20;5-3(6)1-2-4(7)8/h3-10,18H,2,11-15H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyPHYXWIUMKRCYCV-BTJKTKAUSA-N
MW484.57 g/mol
LogP3.92
Rot. Bonds4

About (Z)-but-2-enedioic acid;ethyl 4-(5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine-1-carboxylate

(Z)-but-2-enedioic acid;ethyl 4-(5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine-1-carboxylate (PubChem CID 6444458) has the molecular formula C25H28N2O6S and a molecular weight of 484.57 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;ethyl 4-(5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine-1-carboxylate.

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;ethyl 4-(5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine-1-carboxylate
PubChem CID6444458
Molecular FormulaC25H28N2O6S
Molecular Weight484.57 g/mol
Exact Mass484.17
IUPAC Name(Z)-but-2-enedioic acid;ethyl 4-(5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C2Cc3ccccc3Sc3ccccc32)CC1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C21H24N2O2S.C4H4O4/c1-2-25-21(24)23-13-11-22(12-14-23)18-15-16-7-3-5-9-19(16)26-20-10-6-4-8-17(18)20;5-3(6)1-2-4(7)8/h3-10,18H,2,11-15H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyPHYXWIUMKRCYCV-BTJKTKAUSA-N
XLogP3.92
TPSA107.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.57
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 (Z)-but-2-enedioic acid;ethyl 4-(5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine-1-carboxylate?
The IUPAC name of (Z)-but-2-enedioic acid;ethyl 4-(5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine-1-carboxylate (CID 6444458) is (Z)-but-2-enedioic acid;ethyl 4-(5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine-1-carboxylate.
What is the SMILES notation for (Z)-but-2-enedioic acid;ethyl 4-(5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine-1-carboxylate?
The canonical SMILES for (Z)-but-2-enedioic acid;ethyl 4-(5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine-1-carboxylate is CCOC(=O)N1CCN(C2Cc3ccccc3Sc3ccccc32)CC1.O=C(O)/C=C\C(=O)O.
What is the InChIKey of (Z)-but-2-enedioic acid;ethyl 4-(5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine-1-carboxylate?
The InChIKey is PHYXWIUMKRCYCV-BTJKTKAUSA-N. The full InChI is InChI=1S/C21H24N2O2S.C4H4O4/c1-2-25-21(24)23-13-11-22(12-14-23)18-15-16-7-3-5-9-19(16)26-20-10-6-4-8-17(18)20;5-3(6)1-2-4(7)8/h3-10,18H,2,11-15H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of (Z)-but-2-enedioic acid;ethyl 4-(5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine-1-carboxylate?
(Z)-but-2-enedioic acid;ethyl 4-(5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine-1-carboxylate has a molecular weight of 484.57 g/mol, XLogP of 3.92, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-enedioic acid;ethyl 4-(5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine-1-carboxylate is sourced from PubChem (CID 6444458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).