(E)-but-2-enedioic acid;2-[4-(3-methyl-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazin-1-yl]ethanol

C25H30N2O5S — CID 6447292

IUPAC(E)-but-2-enedioic acid;2-[4-(3-methyl-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazin-1-yl]ethanol
SMILESCc1ccc2c(c1)CC(N1CCN(CCO)CC1)c1ccccc1S2.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C21H26N2OS.C4H4O4/c1-16-6-7-20-17(14-16)15-19(18-4-2-3-5-21(18)25-20)23-10-8-22(9-11-23)12-13-24;5-3(6)1-2-4(7)8/h2-7,14,19,24H,8-13,15H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyBKRBJVTYGVFEHV-WLHGVMLRSA-N
MW470.59 g/mol
LogP3.07
Rot. Bonds5

About (E)-but-2-enedioic acid;2-[4-(3-methyl-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazin-1-yl]ethanol

(E)-but-2-enedioic acid;2-[4-(3-methyl-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazin-1-yl]ethanol (PubChem CID 6447292) has the molecular formula C25H30N2O5S and a molecular weight of 470.59 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;2-[4-(3-methyl-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazin-1-yl]ethanol.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;2-[4-(3-methyl-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazin-1-yl]ethanol
PubChem CID6447292
Molecular FormulaC25H30N2O5S
Molecular Weight470.59 g/mol
Exact Mass470.19
IUPAC Name(E)-but-2-enedioic acid;2-[4-(3-methyl-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazin-1-yl]ethanol
SMILESCc1ccc2c(c1)CC(N1CCN(CCO)CC1)c1ccccc1S2.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C21H26N2OS.C4H4O4/c1-16-6-7-20-17(14-16)15-19(18-4-2-3-5-21(18)25-20)23-10-8-22(9-11-23)12-13-24;5-3(6)1-2-4(7)8/h2-7,14,19,24H,8-13,15H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyBKRBJVTYGVFEHV-WLHGVMLRSA-N
XLogP3.07
TPSA101.31 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.59
LogP ≤ 53.07
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'}

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Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;2-[4-(3-methyl-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazin-1-yl]ethanol?
The IUPAC name of (E)-but-2-enedioic acid;2-[4-(3-methyl-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazin-1-yl]ethanol (CID 6447292) is (E)-but-2-enedioic acid;2-[4-(3-methyl-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazin-1-yl]ethanol.
What is the SMILES notation for (E)-but-2-enedioic acid;2-[4-(3-methyl-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazin-1-yl]ethanol?
The canonical SMILES for (E)-but-2-enedioic acid;2-[4-(3-methyl-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazin-1-yl]ethanol is Cc1ccc2c(c1)CC(N1CCN(CCO)CC1)c1ccccc1S2.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;2-[4-(3-methyl-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazin-1-yl]ethanol?
The InChIKey is BKRBJVTYGVFEHV-WLHGVMLRSA-N. The full InChI is InChI=1S/C21H26N2OS.C4H4O4/c1-16-6-7-20-17(14-16)15-19(18-4-2-3-5-21(18)25-20)23-10-8-22(9-11-23)12-13-24;5-3(6)1-2-4(7)8/h2-7,14,19,24H,8-13,15H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;2-[4-(3-methyl-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazin-1-yl]ethanol?
(E)-but-2-enedioic acid;2-[4-(3-methyl-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazin-1-yl]ethanol has a molecular weight of 470.59 g/mol, XLogP of 3.07, 5 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;2-[4-(3-methyl-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazin-1-yl]ethanol is sourced from PubChem (CID 6447292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).