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

C23H26N2O4S2 — CID 6445413

IUPAC(E)-but-2-enedioic acid;1-(3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine
SMILESCSc1ccc2c(c1)C(N1CCNCC1)Cc1ccccc1S2.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C19H22N2S2.C4H4O4/c1-22-15-6-7-19-16(13-15)17(21-10-8-20-9-11-21)12-14-4-2-3-5-18(14)23-19;5-3(6)1-2-4(7)8/h2-7,13,17,20H,8-12H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyRXPQYZHPWHBGQV-WLHGVMLRSA-N
MW458.61 g/mol
LogP3.77
Rot. Bonds4

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

(E)-but-2-enedioic acid;1-(3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine (PubChem CID 6445413) has the molecular formula C23H26N2O4S2 and a molecular weight of 458.61 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;1-(3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;1-(3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine
PubChem CID6445413
Molecular FormulaC23H26N2O4S2
Molecular Weight458.61 g/mol
Exact Mass458.13
IUPAC Name(E)-but-2-enedioic acid;1-(3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine
SMILESCSc1ccc2c(c1)C(N1CCNCC1)Cc1ccccc1S2.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C19H22N2S2.C4H4O4/c1-22-15-6-7-19-16(13-15)17(21-10-8-20-9-11-21)12-14-4-2-3-5-18(14)23-19;5-3(6)1-2-4(7)8/h2-7,13,17,20H,8-12H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyRXPQYZHPWHBGQV-WLHGVMLRSA-N
XLogP3.77
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.61
LogP ≤ 53.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_thio_676_A(10)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-but-2-enedioic acid;1-(3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine with MolForge

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Launch Full Analysis

Related Compounds

Methiothepin Maleate
CID 5358812
1-[10,11-Dihydro-8-(methylthio)dibenzo[b,f]thiepin-10-yl]piperazine
CID 213846
(E)-but-2-enedioic acid;N-(2-methylpropyl)-N-[(2-methylsulfanylphenyl)methyl]piperidin-4-amine
CID 44411396
(Z)-but-2-enedioic acid;1-methyl-4-[(2-phenylsulfanylphenyl)methyl]piperazine
CID 15945681
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-(8-Chloro-10,11-dihydrodibenzo[b,f]thiepin-10-yl)piperazine
CID 9549749
1-Methyl-4-[7-(trifluoromethyl)-10,11-dihydrodibenzo[b,f]thiepin-10-yl]piperazine
CID 13247615
(Z)-but-2-enedioic acid;1-(9-fluoro-3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine
CID 20840310
1-(3-Fluoro-8-isopropyl-10,11-dihydrodibenzo[b,f]thiepin-10-yl)piperazine
CID 23723104
(Z)-but-2-enedioic acid;2-thia-12-azatetracyclo[8.7.1.03,8.014,18]octadeca-1(17),3,5,7,14(18),15-hexaene
CID 13167703
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 (E)-but-2-enedioic acid;1-(3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine?
The IUPAC name of (E)-but-2-enedioic acid;1-(3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine (CID 6445413) is (E)-but-2-enedioic acid;1-(3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine.
What is the SMILES notation for (E)-but-2-enedioic acid;1-(3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine?
The canonical SMILES for (E)-but-2-enedioic acid;1-(3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine is CSc1ccc2c(c1)C(N1CCNCC1)Cc1ccccc1S2.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;1-(3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine?
The InChIKey is RXPQYZHPWHBGQV-WLHGVMLRSA-N. The full InChI is InChI=1S/C19H22N2S2.C4H4O4/c1-22-15-6-7-19-16(13-15)17(21-10-8-20-9-11-21)12-14-4-2-3-5-18(14)23-19;5-3(6)1-2-4(7)8/h2-7,13,17,20H,8-12H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;1-(3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine?
(E)-but-2-enedioic acid;1-(3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine has a molecular weight of 458.61 g/mol, XLogP of 3.77, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;1-(3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine is sourced from PubChem (CID 6445413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).