bis((Z)-but-2-enedioic acid);11-[3-(4-methylpiperazin-1-yl)propyl]-6H-benzo[c][1]benzothiepine-11-carbonitrile

C31H35N3O8S — CID 6435468

IUPACbis((Z)-but-2-enedioic acid);11-[3-(4-methylpiperazin-1-yl)propyl]-6H-benzo[c][1]benzothiepine-11-carbonitrile
SMILESCN1CCN(CCCC2(C#N)c3ccccc3CSc3ccccc32)CC1.O=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C23H27N3S.2C4H4O4/c1-25-13-15-26(16-14-25)12-6-11-23(18-24)20-8-3-2-7-19(20)17-27-22-10-5-4-9-21(22)23;2*5-3(6)1-2-4(7)8/h2-5,7-10H,6,11-17H2,1H3;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1-
InChIKeyHYRODIAFJXRDML-SPIKMXEPSA-N
MW609.70 g/mol
LogP3.55
Rot. Bonds8

About bis((Z)-but-2-enedioic acid);11-[3-(4-methylpiperazin-1-yl)propyl]-6H-benzo[c][1]benzothiepine-11-carbonitrile

bis((Z)-but-2-enedioic acid);11-[3-(4-methylpiperazin-1-yl)propyl]-6H-benzo[c][1]benzothiepine-11-carbonitrile (PubChem CID 6435468) has the molecular formula C31H35N3O8S and a molecular weight of 609.70 g/mol. Its IUPAC name is bis((Z)-but-2-enedioic acid);11-[3-(4-methylpiperazin-1-yl)propyl]-6H-benzo[c][1]benzothiepine-11-carbonitrile.

Molecular Properties

Compound Namebis((Z)-but-2-enedioic acid);11-[3-(4-methylpiperazin-1-yl)propyl]-6H-benzo[c][1]benzothiepine-11-carbonitrile
PubChem CID6435468
Molecular FormulaC31H35N3O8S
Molecular Weight609.70 g/mol
Exact Mass609.21
IUPAC Namebis((Z)-but-2-enedioic acid);11-[3-(4-methylpiperazin-1-yl)propyl]-6H-benzo[c][1]benzothiepine-11-carbonitrile
SMILESCN1CCN(CCCC2(C#N)c3ccccc3CSc3ccccc32)CC1.O=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C23H27N3S.2C4H4O4/c1-25-13-15-26(16-14-25)12-6-11-23(18-24)20-8-3-2-7-19(20)17-27-22-10-5-4-9-21(22)23;2*5-3(6)1-2-4(7)8/h2-5,7-10H,6,11-17H2,1H3;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1-
InChIKeyHYRODIAFJXRDML-SPIKMXEPSA-N
XLogP3.55
TPSA179.47 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500609.70
LogP ≤ 53.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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
Dibenzo(b,e)thiepin-11-propanamine, 6,11-dihydro-N,N-dimethyl-11-phenyl-, (Z)-2-butenedioate (1:1)
CID 6435434
Dibenzo(b,f)thiepin-10-carbonitrile, 10,11-dihydro-10-(3-(dimethylamino)propyl)-, (Z)-2-butenedioate (1:1)
CID 6435455
Piperazine, 1-(8-tert-butyl-10,11-dihydrodibenzo(b,f)thiepin-10-yl)-4-methyl-, maleate, hydrate (2:4:1)
CID 6444725
Piperidine, 4-(10,11-dihydrodibenzo(b,f)thiepin-10-yl)-1-methyl-, maleate (1:1)
CID 6444760
Piperazine, 1-(6,11-dihydrodibenzo(b,e)thiepin-11-yl)-4-methyl-, S,S-dioxide, maleate (1:1)
CID 6445149
Piperazine, 1-methyl-4-(2,3,4,5-tetrahydro-7-methyl-4-phenyl-1-benzothiepin-5-yl)-, (Z)-2-butenedioate, hydrate (1:2:1)
CID 6445815
Piperazine, 1-(((6,11-dihydrodibenzo(b,e)thiepin-11-yl)thio)acetyl)-4-methyl-, (Z)-2-butenedioate (1:1)
CID 6447295
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

Frequently Asked Questions

What is the IUPAC name of bis((Z)-but-2-enedioic acid);11-[3-(4-methylpiperazin-1-yl)propyl]-6H-benzo[c][1]benzothiepine-11-carbonitrile?
The IUPAC name of bis((Z)-but-2-enedioic acid);11-[3-(4-methylpiperazin-1-yl)propyl]-6H-benzo[c][1]benzothiepine-11-carbonitrile (CID 6435468) is bis((Z)-but-2-enedioic acid);11-[3-(4-methylpiperazin-1-yl)propyl]-6H-benzo[c][1]benzothiepine-11-carbonitrile.
What is the SMILES notation for bis((Z)-but-2-enedioic acid);11-[3-(4-methylpiperazin-1-yl)propyl]-6H-benzo[c][1]benzothiepine-11-carbonitrile?
The canonical SMILES for bis((Z)-but-2-enedioic acid);11-[3-(4-methylpiperazin-1-yl)propyl]-6H-benzo[c][1]benzothiepine-11-carbonitrile is CN1CCN(CCCC2(C#N)c3ccccc3CSc3ccccc32)CC1.O=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O.
What is the InChIKey of bis((Z)-but-2-enedioic acid);11-[3-(4-methylpiperazin-1-yl)propyl]-6H-benzo[c][1]benzothiepine-11-carbonitrile?
The InChIKey is HYRODIAFJXRDML-SPIKMXEPSA-N. The full InChI is InChI=1S/C23H27N3S.2C4H4O4/c1-25-13-15-26(16-14-25)12-6-11-23(18-24)20-8-3-2-7-19(20)17-27-22-10-5-4-9-21(22)23;2*5-3(6)1-2-4(7)8/h2-5,7-10H,6,11-17H2,1H3;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1-.
What are the key properties of bis((Z)-but-2-enedioic acid);11-[3-(4-methylpiperazin-1-yl)propyl]-6H-benzo[c][1]benzothiepine-11-carbonitrile?
bis((Z)-but-2-enedioic acid);11-[3-(4-methylpiperazin-1-yl)propyl]-6H-benzo[c][1]benzothiepine-11-carbonitrile has a molecular weight of 609.70 g/mol, XLogP of 3.55, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis((Z)-but-2-enedioic acid);11-[3-(4-methylpiperazin-1-yl)propyl]-6H-benzo[c][1]benzothiepine-11-carbonitrile is sourced from PubChem (CID 6435468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).