(E)-but-2-enedioic acid;2-(6,11-dihydrobenzo[c][1]benzothiepin-11-ylsulfanyl)-1-(4-methylpiperazin-1-yl)ethanone

C25H28N2O5S2 — CID 6447295

IUPAC(E)-but-2-enedioic acid;2-(6,11-dihydrobenzo[c][1]benzothiepin-11-ylsulfanyl)-1-(4-methylpiperazin-1-yl)ethanone
SMILESCN1CCN(C(=O)CSC2c3ccccc3CSc3ccccc32)CC1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C21H24N2OS2.C4H4O4/c1-22-10-12-23(13-11-22)20(24)15-26-21-17-7-3-2-6-16(17)14-25-19-9-5-4-8-18(19)21;5-3(6)1-2-4(7)8/h2-9,21H,10-15H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyKBUZACUMEDPBJX-WLHGVMLRSA-N
MW500.64 g/mol
LogP3.60
Rot. Bonds5

About (E)-but-2-enedioic acid;2-(6,11-dihydrobenzo[c][1]benzothiepin-11-ylsulfanyl)-1-(4-methylpiperazin-1-yl)ethanone

(E)-but-2-enedioic acid;2-(6,11-dihydrobenzo[c][1]benzothiepin-11-ylsulfanyl)-1-(4-methylpiperazin-1-yl)ethanone (PubChem CID 6447295) has the molecular formula C25H28N2O5S2 and a molecular weight of 500.64 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;2-(6,11-dihydrobenzo[c][1]benzothiepin-11-ylsulfanyl)-1-(4-methylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;2-(6,11-dihydrobenzo[c][1]benzothiepin-11-ylsulfanyl)-1-(4-methylpiperazin-1-yl)ethanone
PubChem CID6447295
Molecular FormulaC25H28N2O5S2
Molecular Weight500.64 g/mol
Exact Mass500.14
IUPAC Name(E)-but-2-enedioic acid;2-(6,11-dihydrobenzo[c][1]benzothiepin-11-ylsulfanyl)-1-(4-methylpiperazin-1-yl)ethanone
SMILESCN1CCN(C(=O)CSC2c3ccccc3CSc3ccccc32)CC1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C21H24N2OS2.C4H4O4/c1-22-10-12-23(13-11-22)20(24)15-26-21-17-7-3-2-6-16(17)14-25-19-9-5-4-8-18(19)21;5-3(6)1-2-4(7)8/h2-9,21H,10-15H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyKBUZACUMEDPBJX-WLHGVMLRSA-N
XLogP3.60
TPSA98.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.64
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N,N-dimethyl-N-[3-(11-methyl-6,11-dihydrodibenzo[b,e]thiepin-6-yl)propyl]amine
CID 14291980
2-[4-(3-dibenzo[b,e]thiepin-11(6H)-ylidenepropyl)-1-piperazinyl]ethanol
CID 23723168
(Z)-but-2-enedioic acid;(3E)-3-(9-fluoro-6H-benzo[c][1]benzothiepin-11-ylidene)-N,N-dimethylpropan-1-amine
CID 15945683
Dibenzo(b,e)thiepin-11-carbonitrile, 6,11-dihydro-11-(3-(4-methyl-1-piperazinyl)propyl)-, (Z)-2-butenedioate (1:2)
CID 6435468
Piperidine, 4-(10,11-dihydrodibenzo(b,f)thiepin-10-yl)-1-methyl-, maleate (1:1)
CID 6444760
1-Propanamine, N,N-dimethyl-3-(9-fluorodibenzo(b,e)thiepin-11(6H)-ylidene)-, (E)-, (Z)-2-butenedioate (1:1)
CID 6448121
1-Propanamine, 3-(2,9-difluorodibenzo(b,e)thiepin-11(6H)-ylidene)-N,N-dimethyl-, (E)-, (Z)-2-butenedioate (1:1)
CID 6448122
1-Piperazineethanol, 4-(3-(6,11-dihydrodibenzo(b,e)thiepin-11-yl)propyl)-, (Z)-2-butenedioate (1:2)
CID 24842127
1-Piperazineethanol, 4-(3-dibenzo(b,e)thiepin-11(6H)-ylidenepropyl)-, acetate (ester), (E)-, (Z)-2-butenedioate (1:2)
CID 44149469
1-Piperazineethanol, 4-(3-dibenzo(b,e)thiepin-11(6H)-ylidenepropyl)-, (E)-, (Z)-2-butenedioate (1:2)
CID 44152977
6,11-Dihydrodibenzo[b,e]thiepin-11-yl 2-(4-methyl-1-piperazinyl)-2-oxoethyl sulfide
CID 3055935
(Z)-but-2-enedioic acid;(2S,7S)-4-methyl-14-thia-4-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8,10,12,15,17-hexaene
CID 70574226

Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;2-(6,11-dihydrobenzo[c][1]benzothiepin-11-ylsulfanyl)-1-(4-methylpiperazin-1-yl)ethanone?
The IUPAC name of (E)-but-2-enedioic acid;2-(6,11-dihydrobenzo[c][1]benzothiepin-11-ylsulfanyl)-1-(4-methylpiperazin-1-yl)ethanone (CID 6447295) is (E)-but-2-enedioic acid;2-(6,11-dihydrobenzo[c][1]benzothiepin-11-ylsulfanyl)-1-(4-methylpiperazin-1-yl)ethanone.
What is the SMILES notation for (E)-but-2-enedioic acid;2-(6,11-dihydrobenzo[c][1]benzothiepin-11-ylsulfanyl)-1-(4-methylpiperazin-1-yl)ethanone?
The canonical SMILES for (E)-but-2-enedioic acid;2-(6,11-dihydrobenzo[c][1]benzothiepin-11-ylsulfanyl)-1-(4-methylpiperazin-1-yl)ethanone is CN1CCN(C(=O)CSC2c3ccccc3CSc3ccccc32)CC1.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;2-(6,11-dihydrobenzo[c][1]benzothiepin-11-ylsulfanyl)-1-(4-methylpiperazin-1-yl)ethanone?
The InChIKey is KBUZACUMEDPBJX-WLHGVMLRSA-N. The full InChI is InChI=1S/C21H24N2OS2.C4H4O4/c1-22-10-12-23(13-11-22)20(24)15-26-21-17-7-3-2-6-16(17)14-25-19-9-5-4-8-18(19)21;5-3(6)1-2-4(7)8/h2-9,21H,10-15H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;2-(6,11-dihydrobenzo[c][1]benzothiepin-11-ylsulfanyl)-1-(4-methylpiperazin-1-yl)ethanone?
(E)-but-2-enedioic acid;2-(6,11-dihydrobenzo[c][1]benzothiepin-11-ylsulfanyl)-1-(4-methylpiperazin-1-yl)ethanone has a molecular weight of 500.64 g/mol, XLogP of 3.60, 5 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;2-(6,11-dihydrobenzo[c][1]benzothiepin-11-ylsulfanyl)-1-(4-methylpiperazin-1-yl)ethanone is sourced from PubChem (CID 6447295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).