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

C25H30N2O4S2 — CID 6446482

IUPAC(E)-but-2-enedioic acid;1,2-dimethyl-4-(3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine
SMILESCSc1ccc2c(c1)C(N1CCN(C)C(C)C1)Cc1ccccc1S2.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C21H26N2S2.C4H4O4/c1-15-14-23(11-10-22(15)2)19-12-16-6-4-5-7-20(16)25-21-9-8-17(24-3)13-18(19)21;5-3(6)1-2-4(7)8/h4-9,13,15,19H,10-12,14H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyFPHFHBGUAGNKBU-WLHGVMLRSA-N
MW486.66 g/mol
LogP4.50
Rot. Bonds4

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

(E)-but-2-enedioic acid;1,2-dimethyl-4-(3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine (PubChem CID 6446482) has the molecular formula C25H30N2O4S2 and a molecular weight of 486.66 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;1,2-dimethyl-4-(3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;1,2-dimethyl-4-(3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine
PubChem CID6446482
Molecular FormulaC25H30N2O4S2
Molecular Weight486.66 g/mol
Exact Mass486.16
IUPAC Name(E)-but-2-enedioic acid;1,2-dimethyl-4-(3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine
SMILESCSc1ccc2c(c1)C(N1CCN(C)C(C)C1)Cc1ccccc1S2.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C21H26N2S2.C4H4O4/c1-15-14-23(11-10-22(15)2)19-12-16-6-4-5-7-20(16)25-21-9-8-17(24-3)13-18(19)21;5-3(6)1-2-4(7)8/h4-9,13,15,19H,10-12,14H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyFPHFHBGUAGNKBU-WLHGVMLRSA-N
XLogP4.50
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.66
LogP ≤ 54.50
H-Bond Donors ≤ 52
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'}

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Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;1,2-dimethyl-4-(3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine?
The IUPAC name of (E)-but-2-enedioic acid;1,2-dimethyl-4-(3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine (CID 6446482) is (E)-but-2-enedioic acid;1,2-dimethyl-4-(3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine.
What is the SMILES notation for (E)-but-2-enedioic acid;1,2-dimethyl-4-(3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine?
The canonical SMILES for (E)-but-2-enedioic acid;1,2-dimethyl-4-(3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine is CSc1ccc2c(c1)C(N1CCN(C)C(C)C1)Cc1ccccc1S2.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;1,2-dimethyl-4-(3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine?
The InChIKey is FPHFHBGUAGNKBU-WLHGVMLRSA-N. The full InChI is InChI=1S/C21H26N2S2.C4H4O4/c1-15-14-23(11-10-22(15)2)19-12-16-6-4-5-7-20(16)25-21-9-8-17(24-3)13-18(19)21;5-3(6)1-2-4(7)8/h4-9,13,15,19H,10-12,14H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;1,2-dimethyl-4-(3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine?
(E)-but-2-enedioic acid;1,2-dimethyl-4-(3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine has a molecular weight of 486.66 g/mol, XLogP of 4.50, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;1,2-dimethyl-4-(3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine is sourced from PubChem (CID 6446482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).