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

C22H24N2O4S — CID 6444459

IUPAC(E)-but-2-enedioic acid;1-(5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine
SMILESO=C(O)/C=C/C(=O)O.c1ccc2c(c1)CC(N1CCNCC1)c1ccccc1S2
InChIInChI=1S/C18H20N2S.C4H4O4/c1-3-7-17-14(5-1)13-16(20-11-9-19-10-12-20)15-6-2-4-8-18(15)21-17;5-3(6)1-2-4(7)8/h1-8,16,19H,9-13H2;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyOINHQIFLJZSOCN-WLHGVMLRSA-N
MW412.51 g/mol
LogP3.05
Rot. Bonds3

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

(E)-but-2-enedioic acid;1-(5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine (PubChem CID 6444459) has the molecular formula C22H24N2O4S and a molecular weight of 412.51 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;1-(5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;1-(5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine
PubChem CID6444459
Molecular FormulaC22H24N2O4S
Molecular Weight412.51 g/mol
Exact Mass412.15
IUPAC Name(E)-but-2-enedioic acid;1-(5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine
SMILESO=C(O)/C=C/C(=O)O.c1ccc2c(c1)CC(N1CCNCC1)c1ccccc1S2
InChIInChI=1S/C18H20N2S.C4H4O4/c1-3-7-17-14(5-1)13-16(20-11-9-19-10-12-20)15-6-2-4-8-18(15)21-17;5-3(6)1-2-4(7)8/h1-8,16,19H,9-13H2;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyOINHQIFLJZSOCN-WLHGVMLRSA-N
XLogP3.05
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.51
LogP ≤ 53.05
H-Bond Donors ≤ 53
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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Related Compounds

Methiothepin Maleate
CID 5358812
Octoclothepin maleate
CID 11957654
10-Piperazino-10,11-dihydrodibenzo-[b,f]thiepin
CID 199699
(E)-but-2-enedioic acid;N-(2-methylpropyl)-N-[(2-methylsulfanylphenyl)methyl]piperidin-4-amine
CID 44411396
4-(4-benzylpiperazin-1-yl)-N-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)butanamide;bis((Z)-but-2-enedioic acid)
CID 13656442
bis((Z)-but-2-enedioic acid);N-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-4-[4-(3-phenylpropyl)piperazin-1-yl]butanamide
CID 13656502
(Z)-but-2-enedioic acid;1-methyl-4-[(2-phenylsulfanylphenyl)methyl]piperazine
CID 15945681
(Z)-but-2-enedioic acid;N-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-4-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]butanamide
CID 54581133
Piperazine, 1-(10,11-dihydro-3-fluoro-8-(1-methylethyl)dibenzo(b,f)thiepin-10-yl)-4-methyl-, (Z)-2-butenedioate (1:1)
CID 6447088
Piperazine, 1-(10,11-dihydro-8-(ethylthio)-3-fluorodibenzo(b,f)thiepin-10-yl)-4-methyl-, (Z)-2-butenedioate (1:1)
CID 6447091
1-(7-Fluorodibenzo[b,f]thiepin-10-yl)-4-methylpiperazine
CID 9549651
1-(8-Chloro-10,11-dihydrodibenzo[b,f]thiepin-10-yl)piperazine
CID 9549749

Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;1-(5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine?
The IUPAC name of (E)-but-2-enedioic acid;1-(5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine (CID 6444459) is (E)-but-2-enedioic acid;1-(5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine.
What is the SMILES notation for (E)-but-2-enedioic acid;1-(5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine?
The canonical SMILES for (E)-but-2-enedioic acid;1-(5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine is O=C(O)/C=C/C(=O)O.c1ccc2c(c1)CC(N1CCNCC1)c1ccccc1S2.
What is the InChIKey of (E)-but-2-enedioic acid;1-(5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine?
The InChIKey is OINHQIFLJZSOCN-WLHGVMLRSA-N. The full InChI is InChI=1S/C18H20N2S.C4H4O4/c1-3-7-17-14(5-1)13-16(20-11-9-19-10-12-20)15-6-2-4-8-18(15)21-17;5-3(6)1-2-4(7)8/h1-8,16,19H,9-13H2;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;1-(5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine?
(E)-but-2-enedioic acid;1-(5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine has a molecular weight of 412.51 g/mol, XLogP of 3.05, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;1-(5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine is sourced from PubChem (CID 6444459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).