(Z)-but-2-enedioic acid;1-(8-fluoro-4,5-dihydrothieno[2,3-b][1]benzothiepin-4-yl)-4-methylpiperazine

C21H23FN2O4S2 — CID 12588557

IUPAC(Z)-but-2-enedioic acid;1-(8-fluoro-4,5-dihydrothieno[2,3-b][1]benzothiepin-4-yl)-4-methylpiperazine
SMILESCN1CCN(C2Cc3ccc(F)cc3Sc3sccc32)CC1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C17H19FN2S2.C4H4O4/c1-19-5-7-20(8-6-19)15-10-12-2-3-13(18)11-16(12)22-17-14(15)4-9-21-17;5-3(6)1-2-4(7)8/h2-4,9,11,15H,5-8,10H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyHHMYDFSYUIBQCF-BTJKTKAUSA-N
MW450.56 g/mol
LogP3.59
Rot. Bonds3

About (Z)-but-2-enedioic acid;1-(8-fluoro-4,5-dihydrothieno[2,3-b][1]benzothiepin-4-yl)-4-methylpiperazine

(Z)-but-2-enedioic acid;1-(8-fluoro-4,5-dihydrothieno[2,3-b][1]benzothiepin-4-yl)-4-methylpiperazine (PubChem CID 12588557) has the molecular formula C21H23FN2O4S2 and a molecular weight of 450.56 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;1-(8-fluoro-4,5-dihydrothieno[2,3-b][1]benzothiepin-4-yl)-4-methylpiperazine.

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;1-(8-fluoro-4,5-dihydrothieno[2,3-b][1]benzothiepin-4-yl)-4-methylpiperazine
PubChem CID12588557
Molecular FormulaC21H23FN2O4S2
Molecular Weight450.56 g/mol
Exact Mass450.11
IUPAC Name(Z)-but-2-enedioic acid;1-(8-fluoro-4,5-dihydrothieno[2,3-b][1]benzothiepin-4-yl)-4-methylpiperazine
SMILESCN1CCN(C2Cc3ccc(F)cc3Sc3sccc32)CC1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C17H19FN2S2.C4H4O4/c1-19-5-7-20(8-6-19)15-10-12-2-3-13(18)11-16(12)22-17-14(15)4-9-21-17;5-3(6)1-2-4(7)8/h2-4,9,11,15H,5-8,10H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyHHMYDFSYUIBQCF-BTJKTKAUSA-N
XLogP3.59
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.56
LogP ≤ 53.59
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-(8-fluoro-4,5-dihydrothieno[2,3-b][1]benzothiepin-4-yl)-4-methylpiperazine?
The IUPAC name of (Z)-but-2-enedioic acid;1-(8-fluoro-4,5-dihydrothieno[2,3-b][1]benzothiepin-4-yl)-4-methylpiperazine (CID 12588557) is (Z)-but-2-enedioic acid;1-(8-fluoro-4,5-dihydrothieno[2,3-b][1]benzothiepin-4-yl)-4-methylpiperazine.
What is the SMILES notation for (Z)-but-2-enedioic acid;1-(8-fluoro-4,5-dihydrothieno[2,3-b][1]benzothiepin-4-yl)-4-methylpiperazine?
The canonical SMILES for (Z)-but-2-enedioic acid;1-(8-fluoro-4,5-dihydrothieno[2,3-b][1]benzothiepin-4-yl)-4-methylpiperazine is CN1CCN(C2Cc3ccc(F)cc3Sc3sccc32)CC1.O=C(O)/C=C\C(=O)O.
What is the InChIKey of (Z)-but-2-enedioic acid;1-(8-fluoro-4,5-dihydrothieno[2,3-b][1]benzothiepin-4-yl)-4-methylpiperazine?
The InChIKey is HHMYDFSYUIBQCF-BTJKTKAUSA-N. The full InChI is InChI=1S/C17H19FN2S2.C4H4O4/c1-19-5-7-20(8-6-19)15-10-12-2-3-13(18)11-16(12)22-17-14(15)4-9-21-17;5-3(6)1-2-4(7)8/h2-4,9,11,15H,5-8,10H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of (Z)-but-2-enedioic acid;1-(8-fluoro-4,5-dihydrothieno[2,3-b][1]benzothiepin-4-yl)-4-methylpiperazine?
(Z)-but-2-enedioic acid;1-(8-fluoro-4,5-dihydrothieno[2,3-b][1]benzothiepin-4-yl)-4-methylpiperazine has a molecular weight of 450.56 g/mol, XLogP of 3.59, 3 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-(8-fluoro-4,5-dihydrothieno[2,3-b][1]benzothiepin-4-yl)-4-methylpiperazine is sourced from PubChem (CID 12588557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).