(E)-but-2-enedioic acid;1-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-[2-(1,3-dioxolan-2-yl)ethyl]piperazine

C27H31ClN2O6S — CID 6445681

IUPAC(E)-but-2-enedioic acid;1-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-[2-(1,3-dioxolan-2-yl)ethyl]piperazine
SMILESClc1ccc2c(c1)C(N1CCN(CCC3OCCO3)CC1)Cc1ccccc1S2.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C23H27ClN2O2S.C4H4O4/c24-18-5-6-22-19(16-18)20(15-17-3-1-2-4-21(17)29-22)26-11-9-25(10-12-26)8-7-23-27-13-14-28-23;5-3(6)1-2-4(7)8/h1-6,16,20,23H,7-15H2;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyYGBWAFMXWNKYQM-WLHGVMLRSA-N
MW547.07 g/mol
LogP4.18
Rot. Bonds6

About (E)-but-2-enedioic acid;1-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-[2-(1,3-dioxolan-2-yl)ethyl]piperazine

(E)-but-2-enedioic acid;1-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-[2-(1,3-dioxolan-2-yl)ethyl]piperazine (PubChem CID 6445681) has the molecular formula C27H31ClN2O6S and a molecular weight of 547.07 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;1-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-[2-(1,3-dioxolan-2-yl)ethyl]piperazine.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;1-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-[2-(1,3-dioxolan-2-yl)ethyl]piperazine
PubChem CID6445681
Molecular FormulaC27H31ClN2O6S
Molecular Weight547.07 g/mol
Exact Mass546.16
IUPAC Name(E)-but-2-enedioic acid;1-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-[2-(1,3-dioxolan-2-yl)ethyl]piperazine
SMILESClc1ccc2c(c1)C(N1CCN(CCC3OCCO3)CC1)Cc1ccccc1S2.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C23H27ClN2O2S.C4H4O4/c24-18-5-6-22-19(16-18)20(15-17-3-1-2-4-21(17)29-22)26-11-9-25(10-12-26)8-7-23-27-13-14-28-23;5-3(6)1-2-4(7)8/h1-6,16,20,23H,7-15H2;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyYGBWAFMXWNKYQM-WLHGVMLRSA-N
XLogP4.18
TPSA99.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.07
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 (E)-but-2-enedioic acid;1-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-[2-(1,3-dioxolan-2-yl)ethyl]piperazine?
The IUPAC name of (E)-but-2-enedioic acid;1-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-[2-(1,3-dioxolan-2-yl)ethyl]piperazine (CID 6445681) is (E)-but-2-enedioic acid;1-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-[2-(1,3-dioxolan-2-yl)ethyl]piperazine.
What is the SMILES notation for (E)-but-2-enedioic acid;1-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-[2-(1,3-dioxolan-2-yl)ethyl]piperazine?
The canonical SMILES for (E)-but-2-enedioic acid;1-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-[2-(1,3-dioxolan-2-yl)ethyl]piperazine is Clc1ccc2c(c1)C(N1CCN(CCC3OCCO3)CC1)Cc1ccccc1S2.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;1-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-[2-(1,3-dioxolan-2-yl)ethyl]piperazine?
The InChIKey is YGBWAFMXWNKYQM-WLHGVMLRSA-N. The full InChI is InChI=1S/C23H27ClN2O2S.C4H4O4/c24-18-5-6-22-19(16-18)20(15-17-3-1-2-4-21(17)29-22)26-11-9-25(10-12-26)8-7-23-27-13-14-28-23;5-3(6)1-2-4(7)8/h1-6,16,20,23H,7-15H2;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;1-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-[2-(1,3-dioxolan-2-yl)ethyl]piperazine?
(E)-but-2-enedioic acid;1-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-[2-(1,3-dioxolan-2-yl)ethyl]piperazine has a molecular weight of 547.07 g/mol, XLogP of 4.18, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;1-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-[2-(1,3-dioxolan-2-yl)ethyl]piperazine is sourced from PubChem (CID 6445681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).