(Z)-but-2-enedioic acid;1-[5-(4-methylpiperazin-1-yl)-5,6-dihydrobenzo[b][1]benzothiepin-3-yl]ethanone

C25H28N2O5S — CID 6434501

IUPAC(Z)-but-2-enedioic acid;1-[5-(4-methylpiperazin-1-yl)-5,6-dihydrobenzo[b][1]benzothiepin-3-yl]ethanone
SMILESCC(=O)c1ccc2c(c1)C(N1CCN(C)CC1)Cc1ccccc1S2.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C21H24N2OS.C4H4O4/c1-15(24)16-7-8-21-18(13-16)19(23-11-9-22(2)10-12-23)14-17-5-3-4-6-20(17)25-21;5-3(6)1-2-4(7)8/h3-8,13,19H,9-12,14H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyZGSVWLFDZAHUNW-BTJKTKAUSA-N
MW468.58 g/mol
LogP3.60
Rot. Bonds4

About (Z)-but-2-enedioic acid;1-[5-(4-methylpiperazin-1-yl)-5,6-dihydrobenzo[b][1]benzothiepin-3-yl]ethanone

(Z)-but-2-enedioic acid;1-[5-(4-methylpiperazin-1-yl)-5,6-dihydrobenzo[b][1]benzothiepin-3-yl]ethanone (PubChem CID 6434501) has the molecular formula C25H28N2O5S and a molecular weight of 468.58 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;1-[5-(4-methylpiperazin-1-yl)-5,6-dihydrobenzo[b][1]benzothiepin-3-yl]ethanone.

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;1-[5-(4-methylpiperazin-1-yl)-5,6-dihydrobenzo[b][1]benzothiepin-3-yl]ethanone
PubChem CID6434501
Molecular FormulaC25H28N2O5S
Molecular Weight468.58 g/mol
Exact Mass468.17
IUPAC Name(Z)-but-2-enedioic acid;1-[5-(4-methylpiperazin-1-yl)-5,6-dihydrobenzo[b][1]benzothiepin-3-yl]ethanone
SMILESCC(=O)c1ccc2c(c1)C(N1CCN(C)CC1)Cc1ccccc1S2.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C21H24N2OS.C4H4O4/c1-15(24)16-7-8-21-18(13-16)19(23-11-9-22(2)10-12-23)14-17-5-3-4-6-20(17)25-21;5-3(6)1-2-4(7)8/h3-8,13,19H,9-12,14H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyZGSVWLFDZAHUNW-BTJKTKAUSA-N
XLogP3.60
TPSA98.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.58
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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;1-[5-(4-methylpiperazin-1-yl)-5,6-dihydrobenzo[b][1]benzothiepin-3-yl]ethanone?
The IUPAC name of (Z)-but-2-enedioic acid;1-[5-(4-methylpiperazin-1-yl)-5,6-dihydrobenzo[b][1]benzothiepin-3-yl]ethanone (CID 6434501) is (Z)-but-2-enedioic acid;1-[5-(4-methylpiperazin-1-yl)-5,6-dihydrobenzo[b][1]benzothiepin-3-yl]ethanone.
What is the SMILES notation for (Z)-but-2-enedioic acid;1-[5-(4-methylpiperazin-1-yl)-5,6-dihydrobenzo[b][1]benzothiepin-3-yl]ethanone?
The canonical SMILES for (Z)-but-2-enedioic acid;1-[5-(4-methylpiperazin-1-yl)-5,6-dihydrobenzo[b][1]benzothiepin-3-yl]ethanone is CC(=O)c1ccc2c(c1)C(N1CCN(C)CC1)Cc1ccccc1S2.O=C(O)/C=C\C(=O)O.
What is the InChIKey of (Z)-but-2-enedioic acid;1-[5-(4-methylpiperazin-1-yl)-5,6-dihydrobenzo[b][1]benzothiepin-3-yl]ethanone?
The InChIKey is ZGSVWLFDZAHUNW-BTJKTKAUSA-N. The full InChI is InChI=1S/C21H24N2OS.C4H4O4/c1-15(24)16-7-8-21-18(13-16)19(23-11-9-22(2)10-12-23)14-17-5-3-4-6-20(17)25-21;5-3(6)1-2-4(7)8/h3-8,13,19H,9-12,14H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of (Z)-but-2-enedioic acid;1-[5-(4-methylpiperazin-1-yl)-5,6-dihydrobenzo[b][1]benzothiepin-3-yl]ethanone?
(Z)-but-2-enedioic acid;1-[5-(4-methylpiperazin-1-yl)-5,6-dihydrobenzo[b][1]benzothiepin-3-yl]ethanone has a molecular weight of 468.58 g/mol, XLogP of 3.60, 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;1-[5-(4-methylpiperazin-1-yl)-5,6-dihydrobenzo[b][1]benzothiepin-3-yl]ethanone is sourced from PubChem (CID 6434501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).