(E)-but-2-enedioic acid;1-(3-chlorobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine

C23H23ClN2O4S — CID 6445116

IUPAC(E)-but-2-enedioic acid;1-(3-chlorobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine
SMILESCN1CCN(C2=Cc3ccccc3Sc3ccc(Cl)cc32)CC1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C19H19ClN2S.C4H4O4/c1-21-8-10-22(11-9-21)17-12-14-4-2-3-5-18(14)23-19-7-6-15(20)13-16(17)19;5-3(6)1-2-4(7)8/h2-7,12-13H,8-11H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyCKDSZLNXVFSZKU-WLHGVMLRSA-N
MW458.97 g/mol
LogP4.26
Rot. Bonds3

About (E)-but-2-enedioic acid;1-(3-chlorobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine

(E)-but-2-enedioic acid;1-(3-chlorobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine (PubChem CID 6445116) has the molecular formula C23H23ClN2O4S and a molecular weight of 458.97 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;1-(3-chlorobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;1-(3-chlorobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine
PubChem CID6445116
Molecular FormulaC23H23ClN2O4S
Molecular Weight458.97 g/mol
Exact Mass458.11
IUPAC Name(E)-but-2-enedioic acid;1-(3-chlorobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine
SMILESCN1CCN(C2=Cc3ccccc3Sc3ccc(Cl)cc32)CC1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C19H19ClN2S.C4H4O4/c1-21-8-10-22(11-9-21)17-12-14-4-2-3-5-18(14)23-19-7-6-15(20)13-16(17)19;5-3(6)1-2-4(7)8/h2-7,12-13H,8-11H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyCKDSZLNXVFSZKU-WLHGVMLRSA-N
XLogP4.26
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.97
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_ene_A(8)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;1-(3-chlorobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine?
The IUPAC name of (E)-but-2-enedioic acid;1-(3-chlorobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine (CID 6445116) is (E)-but-2-enedioic acid;1-(3-chlorobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine.
What is the SMILES notation for (E)-but-2-enedioic acid;1-(3-chlorobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine?
The canonical SMILES for (E)-but-2-enedioic acid;1-(3-chlorobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine is CN1CCN(C2=Cc3ccccc3Sc3ccc(Cl)cc32)CC1.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;1-(3-chlorobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine?
The InChIKey is CKDSZLNXVFSZKU-WLHGVMLRSA-N. The full InChI is InChI=1S/C19H19ClN2S.C4H4O4/c1-21-8-10-22(11-9-21)17-12-14-4-2-3-5-18(14)23-19-7-6-15(20)13-16(17)19;5-3(6)1-2-4(7)8/h2-7,12-13H,8-11H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;1-(3-chlorobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine?
(E)-but-2-enedioic acid;1-(3-chlorobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine has a molecular weight of 458.97 g/mol, XLogP of 4.26, 3 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-(3-chlorobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine is sourced from PubChem (CID 6445116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).