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

C23H25ClN2O4S — CID 6444635

IUPAC(Z)-but-2-enedioic acid;1-(1-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)-4-methylpiperazine
SMILESCN1CCN(C2Cc3cccc(Cl)c3Sc3ccccc32)CC1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C19H21ClN2S.C4H4O4/c1-21-9-11-22(12-10-21)17-13-14-5-4-7-16(20)19(14)23-18-8-3-2-6-15(17)18;5-3(6)1-2-4(7)8/h2-8,17H,9-13H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyQPFKBZQLTKZWFA-BTJKTKAUSA-N
MW460.98 g/mol
LogP4.05
Rot. Bonds3

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

(Z)-but-2-enedioic acid;1-(1-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)-4-methylpiperazine (PubChem CID 6444635) has the molecular formula C23H25ClN2O4S and a molecular weight of 460.98 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;1-(1-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)-4-methylpiperazine.

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;1-(1-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)-4-methylpiperazine
PubChem CID6444635
Molecular FormulaC23H25ClN2O4S
Molecular Weight460.98 g/mol
Exact Mass460.12
IUPAC Name(Z)-but-2-enedioic acid;1-(1-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)-4-methylpiperazine
SMILESCN1CCN(C2Cc3cccc(Cl)c3Sc3ccccc32)CC1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C19H21ClN2S.C4H4O4/c1-21-9-11-22(12-10-21)17-13-14-5-4-7-16(20)19(14)23-18-8-3-2-6-15(17)18;5-3(6)1-2-4(7)8/h2-8,17H,9-13H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyQPFKBZQLTKZWFA-BTJKTKAUSA-N
XLogP4.05
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.98
LogP ≤ 54.05
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'}

Analyze (Z)-but-2-enedioic acid;1-(1-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)-4-methylpiperazine with MolForge

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Related Compounds

Methiothepin Maleate
CID 5358812
Octoclothepin maleate
CID 11957654
1-(8-Chloro-10,11-dihydrodibenzo[b,f]thiepin-10-yl)-4-(3-methoxypropyl)piperazine
CID 13446805
(Z)-but-2-enedioic acid;1-methyl-4-[(2-phenylsulfanylphenyl)methyl]piperazine
CID 15945681
(Z)-but-2-enedioic acid;2-[4-(3-chloro-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]ethanol
CID 44521949
Heptanoic acid, 3-(4-(8-chloro-10,11-dihydrodibenzo(b,f)thiepin-10-yl)-1-piperazinyl)propyl ester, (Z)-2-butenedioate (1:2)
CID 6434198
(Z)-but-2-enedioic acid;1-(3-chloro-2-fluorobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine
CID 9549701
1-(8-Chloro-10,11-dihydrodibenzo[b,f]thiepin-10-yl)piperazine
CID 9549749
(Z)-but-2-enedioic acid;1-[(2-chlorophenyl)-(3-chlorophenyl)methyl]-4-methylpiperazine
CID 15945572
1-(8-Chloro-2-fluoro-10,11-dihydrodibenzo[b,f]thiepin-10-yl)-4-methylpiperazine
CID 23723132
(Z)-but-2-enedioate;1-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine
CID 24746128
Piperazine, 1-(10,11-dihydro-8-fluorodibenzo(b,f)thiepin-10-yl)-4-methyl-, maleate (1:1)
CID 3034315

Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-enedioic acid;1-(1-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)-4-methylpiperazine?
The IUPAC name of (Z)-but-2-enedioic acid;1-(1-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)-4-methylpiperazine (CID 6444635) is (Z)-but-2-enedioic acid;1-(1-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)-4-methylpiperazine.
What is the SMILES notation for (Z)-but-2-enedioic acid;1-(1-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)-4-methylpiperazine?
The canonical SMILES for (Z)-but-2-enedioic acid;1-(1-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)-4-methylpiperazine is CN1CCN(C2Cc3cccc(Cl)c3Sc3ccccc32)CC1.O=C(O)/C=C\C(=O)O.
What is the InChIKey of (Z)-but-2-enedioic acid;1-(1-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)-4-methylpiperazine?
The InChIKey is QPFKBZQLTKZWFA-BTJKTKAUSA-N. The full InChI is InChI=1S/C19H21ClN2S.C4H4O4/c1-21-9-11-22(12-10-21)17-13-14-5-4-7-16(20)19(14)23-18-8-3-2-6-15(17)18;5-3(6)1-2-4(7)8/h2-8,17H,9-13H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of (Z)-but-2-enedioic acid;1-(1-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)-4-methylpiperazine?
(Z)-but-2-enedioic acid;1-(1-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)-4-methylpiperazine has a molecular weight of 460.98 g/mol, XLogP of 4.05, 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-(1-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)-4-methylpiperazine is sourced from PubChem (CID 6444635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).