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

C25H30N2O5S — CID 6444756

IUPAC(E)-but-2-enedioic acid;3-[4-(5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]propan-1-ol
SMILESO=C(O)/C=C/C(=O)O.OCCCN1CCN(C2Cc3ccccc3Sc3ccccc32)CC1
InChIInChI=1S/C21H26N2OS.C4H4O4/c24-15-5-10-22-11-13-23(14-12-22)19-16-17-6-1-3-8-20(17)25-21-9-4-2-7-18(19)21;5-3(6)1-2-4(7)8/h1-4,6-9,19,24H,5,10-16H2;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyBFGGWXQNLJXNKM-WLHGVMLRSA-N
MW470.59 g/mol
LogP3.15
Rot. Bonds6

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

(E)-but-2-enedioic acid;3-[4-(5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]propan-1-ol (PubChem CID 6444756) has the molecular formula C25H30N2O5S and a molecular weight of 470.59 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;3-[4-(5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]propan-1-ol.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;3-[4-(5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]propan-1-ol
PubChem CID6444756
Molecular FormulaC25H30N2O5S
Molecular Weight470.59 g/mol
Exact Mass470.19
IUPAC Name(E)-but-2-enedioic acid;3-[4-(5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]propan-1-ol
SMILESO=C(O)/C=C/C(=O)O.OCCCN1CCN(C2Cc3ccccc3Sc3ccccc32)CC1
InChIInChI=1S/C21H26N2OS.C4H4O4/c24-15-5-10-22-11-13-23(14-12-22)19-16-17-6-1-3-8-20(17)25-21-9-4-2-7-18(19)21;5-3(6)1-2-4(7)8/h1-4,6-9,19,24H,5,10-16H2;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyBFGGWXQNLJXNKM-WLHGVMLRSA-N
XLogP3.15
TPSA101.31 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.59
LogP ≤ 53.15
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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Related Compounds

Methiothepin Maleate
CID 5358812
Octoclothepin maleate
CID 11957654
1-(8-Chloro-10,11-dihydrodibenzo[b,f]thiepin-10-yl)-4-(3-methoxypropyl)piperazine
CID 13446805
(Z)-but-2-enedioic acid;1-methyl-4-[(2-phenylsulfanylphenyl)methyl]piperazine
CID 15945681
2-[4-(3-dibenzo[b,e]thiepin-11(6H)-ylidenepropyl)-1-piperazinyl]ethanol
CID 23723168
(Z)-but-2-enedioic acid;2-[4-(3-chloro-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]ethanol
CID 44521949
Vufb 10662
CID 6444380
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-(7-Fluorodibenzo[b,f]thiepin-10-yl)-4-methylpiperazine
CID 9549651
1-Methyl-4-[7-(trifluoromethyl)-10,11-dihydrodibenzo[b,f]thiepin-10-yl]piperazine
CID 13247615
CID 15945761
CID 15945761

Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;3-[4-(5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]propan-1-ol?
The IUPAC name of (E)-but-2-enedioic acid;3-[4-(5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]propan-1-ol (CID 6444756) is (E)-but-2-enedioic acid;3-[4-(5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]propan-1-ol.
What is the SMILES notation for (E)-but-2-enedioic acid;3-[4-(5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]propan-1-ol?
The canonical SMILES for (E)-but-2-enedioic acid;3-[4-(5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]propan-1-ol is O=C(O)/C=C/C(=O)O.OCCCN1CCN(C2Cc3ccccc3Sc3ccccc32)CC1.
What is the InChIKey of (E)-but-2-enedioic acid;3-[4-(5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]propan-1-ol?
The InChIKey is BFGGWXQNLJXNKM-WLHGVMLRSA-N. The full InChI is InChI=1S/C21H26N2OS.C4H4O4/c24-15-5-10-22-11-13-23(14-12-22)19-16-17-6-1-3-8-20(17)25-21-9-4-2-7-18(19)21;5-3(6)1-2-4(7)8/h1-4,6-9,19,24H,5,10-16H2;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;3-[4-(5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]propan-1-ol?
(E)-but-2-enedioic acid;3-[4-(5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]propan-1-ol has a molecular weight of 470.59 g/mol, XLogP of 3.15, 6 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;3-[4-(5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]propan-1-ol is sourced from PubChem (CID 6444756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).