1-benzyl-4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine;(E)-but-2-enedioic acid

C29H29ClN2O4S — CID 6445052

IUPAC1-benzyl-4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine;(E)-but-2-enedioic acid
SMILESClc1ccc2c(c1)C(N1CCN(Cc3ccccc3)CC1)Cc1ccccc1S2.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C25H25ClN2S.C4H4O4/c26-21-10-11-25-22(17-21)23(16-20-8-4-5-9-24(20)29-25)28-14-12-27(13-15-28)18-19-6-2-1-3-7-19;5-3(6)1-2-4(7)8/h1-11,17,23H,12-16,18H2;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyQXDGEQGLUAGVBK-WLHGVMLRSA-N
MW537.08 g/mol
LogP5.62
Rot. Bonds5

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

1-benzyl-4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine;(E)-but-2-enedioic acid (PubChem CID 6445052) has the molecular formula C29H29ClN2O4S and a molecular weight of 537.08 g/mol. Its IUPAC name is 1-benzyl-4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine;(E)-but-2-enedioic acid.

Molecular Properties

Compound Name1-benzyl-4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine;(E)-but-2-enedioic acid
PubChem CID6445052
Molecular FormulaC29H29ClN2O4S
Molecular Weight537.08 g/mol
Exact Mass536.15
IUPAC Name1-benzyl-4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine;(E)-but-2-enedioic acid
SMILESClc1ccc2c(c1)C(N1CCN(Cc3ccccc3)CC1)Cc1ccccc1S2.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C25H25ClN2S.C4H4O4/c26-21-10-11-25-22(17-21)23(16-20-8-4-5-9-24(20)29-25)28-14-12-27(13-15-28)18-19-6-2-1-3-7-19;5-3(6)1-2-4(7)8/h1-11,17,23H,12-16,18H2;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyQXDGEQGLUAGVBK-WLHGVMLRSA-N
XLogP5.62
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.08
LogP ≤ 55.62
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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Related Compounds

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;2-[4-(3-chloro-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]ethanol
CID 44521949
Docloxythepin succinate
CID 151603
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
CID 9549646
CID 9549646
(Z)-but-2-enedioic acid;1-(3-chloro-2-fluorobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine
CID 9549701
CID 9549749
CID 9549749
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
Dibenzo(b,f)thiepin-10-amine, 10,11-dihydro-8-chloro-, (Z)-2-butenedioate (1:1)
CID 6435064

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine;(E)-but-2-enedioic acid?
The IUPAC name of 1-benzyl-4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine;(E)-but-2-enedioic acid (CID 6445052) is 1-benzyl-4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine;(E)-but-2-enedioic acid.
What is the SMILES notation for 1-benzyl-4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine;(E)-but-2-enedioic acid?
The canonical SMILES for 1-benzyl-4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine;(E)-but-2-enedioic acid is Clc1ccc2c(c1)C(N1CCN(Cc3ccccc3)CC1)Cc1ccccc1S2.O=C(O)/C=C/C(=O)O.
What is the InChIKey of 1-benzyl-4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine;(E)-but-2-enedioic acid?
The InChIKey is QXDGEQGLUAGVBK-WLHGVMLRSA-N. The full InChI is InChI=1S/C25H25ClN2S.C4H4O4/c26-21-10-11-25-22(17-21)23(16-20-8-4-5-9-24(20)29-25)28-14-12-27(13-15-28)18-19-6-2-1-3-7-19;5-3(6)1-2-4(7)8/h1-11,17,23H,12-16,18H2;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of 1-benzyl-4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine;(E)-but-2-enedioic acid?
1-benzyl-4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine;(E)-but-2-enedioic acid has a molecular weight of 537.08 g/mol, XLogP of 5.62, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine;(E)-but-2-enedioic acid is sourced from PubChem (CID 6445052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).