(Z)-but-2-enedioic acid;1-(3-chloro-8-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine

C23H24ClFN2O4S — CID 23723132

IUPAC(Z)-but-2-enedioic acid;1-(3-chloro-8-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine
SMILESCN1CCN(C2Cc3cc(F)ccc3Sc3ccc(Cl)cc32)CC1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C19H20ClFN2S.C4H4O4/c1-22-6-8-23(9-7-22)17-11-13-10-15(21)3-5-18(13)24-19-4-2-14(20)12-16(17)19;5-3(6)1-2-4(7)8/h2-5,10,12,17H,6-9,11H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeySANJHBQDXSUFNK-BTJKTKAUSA-N
MW478.97 g/mol
LogP4.19
Rot. Bonds3

About (Z)-but-2-enedioic acid;1-(3-chloro-8-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine

(Z)-but-2-enedioic acid;1-(3-chloro-8-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine (PubChem CID 23723132) has the molecular formula C23H24ClFN2O4S and a molecular weight of 478.97 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;1-(3-chloro-8-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine.

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;1-(3-chloro-8-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine
PubChem CID23723132
Molecular FormulaC23H24ClFN2O4S
Molecular Weight478.97 g/mol
Exact Mass478.11
IUPAC Name(Z)-but-2-enedioic acid;1-(3-chloro-8-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine
SMILESCN1CCN(C2Cc3cc(F)ccc3Sc3ccc(Cl)cc32)CC1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C19H20ClFN2S.C4H4O4/c1-22-6-8-23(9-7-22)17-11-13-10-15(21)3-5-18(13)24-19-4-2-14(20)12-16(17)19;5-3(6)1-2-4(7)8/h2-5,10,12,17H,6-9,11H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeySANJHBQDXSUFNK-BTJKTKAUSA-N
XLogP4.19
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.97
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(3-chloro-8-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine?
The IUPAC name of (Z)-but-2-enedioic acid;1-(3-chloro-8-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine (CID 23723132) is (Z)-but-2-enedioic acid;1-(3-chloro-8-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine.
What is the SMILES notation for (Z)-but-2-enedioic acid;1-(3-chloro-8-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine?
The canonical SMILES for (Z)-but-2-enedioic acid;1-(3-chloro-8-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine is CN1CCN(C2Cc3cc(F)ccc3Sc3ccc(Cl)cc32)CC1.O=C(O)/C=C\C(=O)O.
What is the InChIKey of (Z)-but-2-enedioic acid;1-(3-chloro-8-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine?
The InChIKey is SANJHBQDXSUFNK-BTJKTKAUSA-N. The full InChI is InChI=1S/C19H20ClFN2S.C4H4O4/c1-22-6-8-23(9-7-22)17-11-13-10-15(21)3-5-18(13)24-19-4-2-14(20)12-16(17)19;5-3(6)1-2-4(7)8/h2-5,10,12,17H,6-9,11H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of (Z)-but-2-enedioic acid;1-(3-chloro-8-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine?
(Z)-but-2-enedioic acid;1-(3-chloro-8-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine has a molecular weight of 478.97 g/mol, XLogP of 4.19, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-enedioic acid;1-(3-chloro-8-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine is sourced from PubChem (CID 23723132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).