(Z)-4-hydroxy-4-oxobut-2-enoate;5-(4-methylpiperazin-1-ium-1-yl)-5,6-dihydrobenzo[b][1]benzothiepine-3-carbaldehyde

C24H26N2O5S — CID 6434502

IUPAC(Z)-4-hydroxy-4-oxobut-2-enoate;5-(4-methylpiperazin-1-ium-1-yl)-5,6-dihydrobenzo[b][1]benzothiepine-3-carbaldehyde
SMILESCN1CC[NH+](C2Cc3ccccc3Sc3ccc(C=O)cc32)CC1.O=C([O-])/C=C\C(=O)O
InChIInChI=1S/C20H22N2OS.C4H4O4/c1-21-8-10-22(11-9-21)18-13-16-4-2-3-5-19(16)24-20-7-6-15(14-23)12-17(18)20;5-3(6)1-2-4(7)8/h2-7,12,14,18H,8-11,13H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyZWBNPKLHHTZPTC-BTJKTKAUSA-N
MW454.55 g/mol
LogP0.45
Rot. Bonds4

About (Z)-4-hydroxy-4-oxobut-2-enoate;5-(4-methylpiperazin-1-ium-1-yl)-5,6-dihydrobenzo[b][1]benzothiepine-3-carbaldehyde

(Z)-4-hydroxy-4-oxobut-2-enoate;5-(4-methylpiperazin-1-ium-1-yl)-5,6-dihydrobenzo[b][1]benzothiepine-3-carbaldehyde (PubChem CID 6434502) has the molecular formula C24H26N2O5S and a molecular weight of 454.55 g/mol. Its IUPAC name is (Z)-4-hydroxy-4-oxobut-2-enoate;5-(4-methylpiperazin-1-ium-1-yl)-5,6-dihydrobenzo[b][1]benzothiepine-3-carbaldehyde.

Molecular Properties

Compound Name(Z)-4-hydroxy-4-oxobut-2-enoate;5-(4-methylpiperazin-1-ium-1-yl)-5,6-dihydrobenzo[b][1]benzothiepine-3-carbaldehyde
PubChem CID6434502
Molecular FormulaC24H26N2O5S
Molecular Weight454.55 g/mol
Exact Mass454.16
IUPAC Name(Z)-4-hydroxy-4-oxobut-2-enoate;5-(4-methylpiperazin-1-ium-1-yl)-5,6-dihydrobenzo[b][1]benzothiepine-3-carbaldehyde
SMILESCN1CC[NH+](C2Cc3ccccc3Sc3ccc(C=O)cc32)CC1.O=C([O-])/C=C\C(=O)O
InChIInChI=1S/C20H22N2OS.C4H4O4/c1-21-8-10-22(11-9-21)18-13-16-4-2-3-5-19(16)24-20-7-6-15(14-23)12-17(18)20;5-3(6)1-2-4(7)8/h2-7,12,14,18H,8-11,13H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyZWBNPKLHHTZPTC-BTJKTKAUSA-N
XLogP0.45
TPSA102.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.55
LogP ≤ 50.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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)-4-hydroxy-4-oxobut-2-enoate;5-(4-methylpiperazin-1-ium-1-yl)-5,6-dihydrobenzo[b][1]benzothiepine-3-carbaldehyde?
The IUPAC name of (Z)-4-hydroxy-4-oxobut-2-enoate;5-(4-methylpiperazin-1-ium-1-yl)-5,6-dihydrobenzo[b][1]benzothiepine-3-carbaldehyde (CID 6434502) is (Z)-4-hydroxy-4-oxobut-2-enoate;5-(4-methylpiperazin-1-ium-1-yl)-5,6-dihydrobenzo[b][1]benzothiepine-3-carbaldehyde.
What is the SMILES notation for (Z)-4-hydroxy-4-oxobut-2-enoate;5-(4-methylpiperazin-1-ium-1-yl)-5,6-dihydrobenzo[b][1]benzothiepine-3-carbaldehyde?
The canonical SMILES for (Z)-4-hydroxy-4-oxobut-2-enoate;5-(4-methylpiperazin-1-ium-1-yl)-5,6-dihydrobenzo[b][1]benzothiepine-3-carbaldehyde is CN1CC[NH+](C2Cc3ccccc3Sc3ccc(C=O)cc32)CC1.O=C([O-])/C=C\C(=O)O.
What is the InChIKey of (Z)-4-hydroxy-4-oxobut-2-enoate;5-(4-methylpiperazin-1-ium-1-yl)-5,6-dihydrobenzo[b][1]benzothiepine-3-carbaldehyde?
The InChIKey is ZWBNPKLHHTZPTC-BTJKTKAUSA-N. The full InChI is InChI=1S/C20H22N2OS.C4H4O4/c1-21-8-10-22(11-9-21)18-13-16-4-2-3-5-19(16)24-20-7-6-15(14-23)12-17(18)20;5-3(6)1-2-4(7)8/h2-7,12,14,18H,8-11,13H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of (Z)-4-hydroxy-4-oxobut-2-enoate;5-(4-methylpiperazin-1-ium-1-yl)-5,6-dihydrobenzo[b][1]benzothiepine-3-carbaldehyde?
(Z)-4-hydroxy-4-oxobut-2-enoate;5-(4-methylpiperazin-1-ium-1-yl)-5,6-dihydrobenzo[b][1]benzothiepine-3-carbaldehyde has a molecular weight of 454.55 g/mol, XLogP of 0.45, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-hydroxy-4-oxobut-2-enoate;5-(4-methylpiperazin-1-ium-1-yl)-5,6-dihydrobenzo[b][1]benzothiepine-3-carbaldehyde is sourced from PubChem (CID 6434502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).