(E)-but-2-enedioic acid;1-(8-methoxy-3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine

C25H30N2O5S2 — CID 6446020

IUPAC(E)-but-2-enedioic acid;1-(8-methoxy-3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine
SMILESCOc1ccc2c(c1)CC(N1CCN(C)CC1)c1cc(SC)ccc1S2.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C21H26N2OS2.C4H4O4/c1-22-8-10-23(11-9-22)19-13-15-12-16(24-2)4-6-20(15)26-21-7-5-17(25-3)14-18(19)21;5-3(6)1-2-4(7)8/h4-7,12,14,19H,8-11,13H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyBSVPOQCQZNSXHP-WLHGVMLRSA-N
MW502.66 g/mol
LogP4.12
Rot. Bonds5

About (E)-but-2-enedioic acid;1-(8-methoxy-3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine

(E)-but-2-enedioic acid;1-(8-methoxy-3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine (PubChem CID 6446020) has the molecular formula C25H30N2O5S2 and a molecular weight of 502.66 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;1-(8-methoxy-3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;1-(8-methoxy-3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine
PubChem CID6446020
Molecular FormulaC25H30N2O5S2
Molecular Weight502.66 g/mol
Exact Mass502.16
IUPAC Name(E)-but-2-enedioic acid;1-(8-methoxy-3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine
SMILESCOc1ccc2c(c1)CC(N1CCN(C)CC1)c1cc(SC)ccc1S2.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C21H26N2OS2.C4H4O4/c1-22-8-10-23(11-9-22)19-13-15-12-16(24-2)4-6-20(15)26-21-7-5-17(25-3)14-18(19)21;5-3(6)1-2-4(7)8/h4-7,12,14,19H,8-11,13H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyBSVPOQCQZNSXHP-WLHGVMLRSA-N
XLogP4.12
TPSA90.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.66
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-(8-methoxy-3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine?
The IUPAC name of (E)-but-2-enedioic acid;1-(8-methoxy-3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine (CID 6446020) is (E)-but-2-enedioic acid;1-(8-methoxy-3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine.
What is the SMILES notation for (E)-but-2-enedioic acid;1-(8-methoxy-3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine?
The canonical SMILES for (E)-but-2-enedioic acid;1-(8-methoxy-3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine is COc1ccc2c(c1)CC(N1CCN(C)CC1)c1cc(SC)ccc1S2.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;1-(8-methoxy-3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine?
The InChIKey is BSVPOQCQZNSXHP-WLHGVMLRSA-N. The full InChI is InChI=1S/C21H26N2OS2.C4H4O4/c1-22-8-10-23(11-9-22)19-13-15-12-16(24-2)4-6-20(15)26-21-7-5-17(25-3)14-18(19)21;5-3(6)1-2-4(7)8/h4-7,12,14,19H,8-11,13H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;1-(8-methoxy-3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine?
(E)-but-2-enedioic acid;1-(8-methoxy-3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine has a molecular weight of 502.66 g/mol, XLogP of 4.12, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;1-(8-methoxy-3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine is sourced from PubChem (CID 6446020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).