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

C25H29FN2O4S — CID 6447089

IUPAC(E)-but-2-enedioic acid;1-(3-ethyl-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine
SMILESCCc1ccc2c(c1)C(N1CCN(C)CC1)Cc1ccc(F)cc1S2.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C21H25FN2S.C4H4O4/c1-3-15-4-7-20-18(12-15)19(24-10-8-23(2)9-11-24)13-16-5-6-17(22)14-21(16)25-20;5-3(6)1-2-4(7)8/h4-7,12,14,19H,3,8-11,13H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyWASQMLMNEMGXPZ-WLHGVMLRSA-N
MW472.58 g/mol
LogP4.10
Rot. Bonds4

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

(E)-but-2-enedioic acid;1-(3-ethyl-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine (PubChem CID 6447089) has the molecular formula C25H29FN2O4S and a molecular weight of 472.58 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;1-(3-ethyl-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;1-(3-ethyl-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine
PubChem CID6447089
Molecular FormulaC25H29FN2O4S
Molecular Weight472.58 g/mol
Exact Mass472.18
IUPAC Name(E)-but-2-enedioic acid;1-(3-ethyl-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine
SMILESCCc1ccc2c(c1)C(N1CCN(C)CC1)Cc1ccc(F)cc1S2.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C21H25FN2S.C4H4O4/c1-3-15-4-7-20-18(12-15)19(24-10-8-23(2)9-11-24)13-16-5-6-17(22)14-21(16)25-20;5-3(6)1-2-4(7)8/h4-7,12,14,19H,3,8-11,13H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyWASQMLMNEMGXPZ-WLHGVMLRSA-N
XLogP4.10
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.58
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_thio_676_A(10)', 'substructure': 'N/A'}, {'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-ethyl-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine?
The IUPAC name of (E)-but-2-enedioic acid;1-(3-ethyl-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine (CID 6447089) is (E)-but-2-enedioic acid;1-(3-ethyl-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine.
What is the SMILES notation for (E)-but-2-enedioic acid;1-(3-ethyl-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine?
The canonical SMILES for (E)-but-2-enedioic acid;1-(3-ethyl-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine is CCc1ccc2c(c1)C(N1CCN(C)CC1)Cc1ccc(F)cc1S2.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;1-(3-ethyl-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine?
The InChIKey is WASQMLMNEMGXPZ-WLHGVMLRSA-N. The full InChI is InChI=1S/C21H25FN2S.C4H4O4/c1-3-15-4-7-20-18(12-15)19(24-10-8-23(2)9-11-24)13-16-5-6-17(22)14-21(16)25-20;5-3(6)1-2-4(7)8/h4-7,12,14,19H,3,8-11,13H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;1-(3-ethyl-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine?
(E)-but-2-enedioic acid;1-(3-ethyl-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine has a molecular weight of 472.58 g/mol, XLogP of 4.10, 4 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-ethyl-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine is sourced from PubChem (CID 6447089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).