(E)-but-2-enedioic acid;1-(3-chloro-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-[2-(4-methyl-1,3-dioxolan-2-yl)ethyl]piperazine

C28H32ClFN2O6S — CID 6446775

IUPAC(E)-but-2-enedioic acid;1-(3-chloro-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-[2-(4-methyl-1,3-dioxolan-2-yl)ethyl]piperazine
SMILESCC1COC(CCN2CCN(C3Cc4ccc(F)cc4Sc4ccc(Cl)cc43)CC2)O1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C24H28ClFN2O2S.C4H4O4/c1-16-15-29-24(30-16)6-7-27-8-10-28(11-9-27)21-12-17-2-4-19(26)14-23(17)31-22-5-3-18(25)13-20(21)22;5-3(6)1-2-4(7)8/h2-5,13-14,16,21,24H,6-12,15H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyLRFCLQQDLBNLAX-WLHGVMLRSA-N
MW579.09 g/mol
LogP4.71
Rot. Bonds6

About (E)-but-2-enedioic acid;1-(3-chloro-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-[2-(4-methyl-1,3-dioxolan-2-yl)ethyl]piperazine

(E)-but-2-enedioic acid;1-(3-chloro-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-[2-(4-methyl-1,3-dioxolan-2-yl)ethyl]piperazine (PubChem CID 6446775) has the molecular formula C28H32ClFN2O6S and a molecular weight of 579.09 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;1-(3-chloro-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-[2-(4-methyl-1,3-dioxolan-2-yl)ethyl]piperazine.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;1-(3-chloro-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-[2-(4-methyl-1,3-dioxolan-2-yl)ethyl]piperazine
PubChem CID6446775
Molecular FormulaC28H32ClFN2O6S
Molecular Weight579.09 g/mol
Exact Mass578.17
IUPAC Name(E)-but-2-enedioic acid;1-(3-chloro-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-[2-(4-methyl-1,3-dioxolan-2-yl)ethyl]piperazine
SMILESCC1COC(CCN2CCN(C3Cc4ccc(F)cc4Sc4ccc(Cl)cc43)CC2)O1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C24H28ClFN2O2S.C4H4O4/c1-16-15-29-24(30-16)6-7-27-8-10-28(11-9-27)21-12-17-2-4-19(26)14-23(17)31-22-5-3-18(25)13-20(21)22;5-3(6)1-2-4(7)8/h2-5,13-14,16,21,24H,6-12,15H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyLRFCLQQDLBNLAX-WLHGVMLRSA-N
XLogP4.71
TPSA99.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.09
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-but-2-enedioic acid;1-(3-chloro-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-[2-(4-methyl-1,3-dioxolan-2-yl)ethyl]piperazine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;1-(3-chloro-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-[2-(4-methyl-1,3-dioxolan-2-yl)ethyl]piperazine?
The IUPAC name of (E)-but-2-enedioic acid;1-(3-chloro-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-[2-(4-methyl-1,3-dioxolan-2-yl)ethyl]piperazine (CID 6446775) is (E)-but-2-enedioic acid;1-(3-chloro-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-[2-(4-methyl-1,3-dioxolan-2-yl)ethyl]piperazine.
What is the SMILES notation for (E)-but-2-enedioic acid;1-(3-chloro-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-[2-(4-methyl-1,3-dioxolan-2-yl)ethyl]piperazine?
The canonical SMILES for (E)-but-2-enedioic acid;1-(3-chloro-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-[2-(4-methyl-1,3-dioxolan-2-yl)ethyl]piperazine is CC1COC(CCN2CCN(C3Cc4ccc(F)cc4Sc4ccc(Cl)cc43)CC2)O1.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;1-(3-chloro-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-[2-(4-methyl-1,3-dioxolan-2-yl)ethyl]piperazine?
The InChIKey is LRFCLQQDLBNLAX-WLHGVMLRSA-N. The full InChI is InChI=1S/C24H28ClFN2O2S.C4H4O4/c1-16-15-29-24(30-16)6-7-27-8-10-28(11-9-27)21-12-17-2-4-19(26)14-23(17)31-22-5-3-18(25)13-20(21)22;5-3(6)1-2-4(7)8/h2-5,13-14,16,21,24H,6-12,15H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;1-(3-chloro-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-[2-(4-methyl-1,3-dioxolan-2-yl)ethyl]piperazine?
(E)-but-2-enedioic acid;1-(3-chloro-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-[2-(4-methyl-1,3-dioxolan-2-yl)ethyl]piperazine has a molecular weight of 579.09 g/mol, XLogP of 4.71, 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-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-[2-(4-methyl-1,3-dioxolan-2-yl)ethyl]piperazine is sourced from PubChem (CID 6446775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).