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

C23H26N2O4S2 — CID 20840082

IUPAC(Z)-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-BTJKTKAUSA-N
MW458.61 g/mol
LogP3.77
Rot. Bonds4

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

(Z)-but-2-enedioic acid;1-(3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine (PubChem CID 20840082) has the molecular formula C23H26N2O4S2 and a molecular weight of 458.61 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;1-(3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine.

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;1-(3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine
PubChem CID20840082
Molecular FormulaC23H26N2O4S2
Molecular Weight458.61 g/mol
Exact Mass458.13
IUPAC Name(Z)-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-BTJKTKAUSA-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 (Z)-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

(E)-but-2-enedioic acid;1,2-dimethyl-4-(3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine
CID 6446482
(Z)-but-2-enedioic acid;1-methyl-4-(3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazine
CID 20840426
(Z)-but-2-enedioic acid;1-(3-methoxy-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine
CID 6436533
1-benzhydryl-4-(3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine;methanesulfonic acid
CID 3078623
(Z)-but-2-enedioic acid;4-[5-(4-methylpiperazin-1-yl)-5,6-dihydrobenzo[b][1]benzothiepin-3-yl]morpholine
CID 163332582
1-[2-(1,3-dioxolan-2-yl)ethyl]-4-[(5R)-3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazine
CID 92753047
(Z)-but-2-enedioic acid;1-(2,3-dimethoxy-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine;hydrate
CID 20840931
3-[4-(3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]propyl 2-hydroxy-2,2-diphenylacetate
CID 12853577
1-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazine
CID 3055979
(3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl) acetate
CID 11834856
bis((Z)-but-2-enedioic acid);1-(3-chloro-2-methoxy-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine
CID 20840583
bis((E)-but-2-enedioic acid);1-(3-chloro-2-methoxy-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine
CID 6446722

Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-enedioic acid;1-(3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine?
The IUPAC name of (Z)-but-2-enedioic acid;1-(3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine (CID 20840082) is (Z)-but-2-enedioic acid;1-(3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine.
What is the SMILES notation for (Z)-but-2-enedioic acid;1-(3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine?
The canonical SMILES for (Z)-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 (Z)-but-2-enedioic acid;1-(3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine?
The InChIKey is RXPQYZHPWHBGQV-BTJKTKAUSA-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 (Z)-but-2-enedioic acid;1-(3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine?
(Z)-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 (Z)-but-2-enedioic acid;1-(3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine is sourced from PubChem (CID 20840082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).