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

C23H24N2O5S — CID 6444469

IUPAC(Z)-but-2-enedioic acid;4-(5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine-1-carbaldehyde
SMILESO=C(O)/C=C\C(=O)O.O=CN1CCN(C2Cc3ccccc3Sc3ccccc32)CC1
InChIInChI=1S/C19H20N2OS.C4H4O4/c22-14-20-9-11-21(12-10-20)17-13-15-5-1-3-7-18(15)23-19-8-4-2-6-16(17)19;5-3(6)1-2-4(7)8/h1-8,14,17H,9-13H2;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyVTMUMCSWQZWXAJ-BTJKTKAUSA-N
MW440.52 g/mol
LogP2.92
Rot. Bonds4

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

(Z)-but-2-enedioic acid;4-(5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine-1-carbaldehyde (PubChem CID 6444469) has the molecular formula C23H24N2O5S and a molecular weight of 440.52 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;4-(5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine-1-carbaldehyde.

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;4-(5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine-1-carbaldehyde
PubChem CID6444469
Molecular FormulaC23H24N2O5S
Molecular Weight440.52 g/mol
Exact Mass440.14
IUPAC Name(Z)-but-2-enedioic acid;4-(5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine-1-carbaldehyde
SMILESO=C(O)/C=C\C(=O)O.O=CN1CCN(C2Cc3ccccc3Sc3ccccc32)CC1
InChIInChI=1S/C19H20N2OS.C4H4O4/c22-14-20-9-11-21(12-10-20)17-13-15-5-1-3-7-18(15)23-19-8-4-2-6-16(17)19;5-3(6)1-2-4(7)8/h1-8,14,17H,9-13H2;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyVTMUMCSWQZWXAJ-BTJKTKAUSA-N
XLogP2.92
TPSA98.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.52
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_thio_676_A(10)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', '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;4-(5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine-1-carbaldehyde?
The IUPAC name of (Z)-but-2-enedioic acid;4-(5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine-1-carbaldehyde (CID 6444469) is (Z)-but-2-enedioic acid;4-(5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine-1-carbaldehyde.
What is the SMILES notation for (Z)-but-2-enedioic acid;4-(5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine-1-carbaldehyde?
The canonical SMILES for (Z)-but-2-enedioic acid;4-(5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine-1-carbaldehyde is O=C(O)/C=C\C(=O)O.O=CN1CCN(C2Cc3ccccc3Sc3ccccc32)CC1.
What is the InChIKey of (Z)-but-2-enedioic acid;4-(5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine-1-carbaldehyde?
The InChIKey is VTMUMCSWQZWXAJ-BTJKTKAUSA-N. The full InChI is InChI=1S/C19H20N2OS.C4H4O4/c22-14-20-9-11-21(12-10-20)17-13-15-5-1-3-7-18(15)23-19-8-4-2-6-16(17)19;5-3(6)1-2-4(7)8/h1-8,14,17H,9-13H2;1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of (Z)-but-2-enedioic acid;4-(5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine-1-carbaldehyde?
(Z)-but-2-enedioic acid;4-(5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine-1-carbaldehyde has a molecular weight of 440.52 g/mol, XLogP of 2.92, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-enedioic acid;4-(5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine-1-carbaldehyde is sourced from PubChem (CID 6444469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).