bis((E)-but-2-enedioic acid);1-methyl-4-(7-methyl-4-phenyl-2,3,4,5-tetrahydro-1-benzothiepin-5-yl)piperazine

C30H36N2O8S — CID 6445815

IUPACbis((E)-but-2-enedioic acid);1-methyl-4-(7-methyl-4-phenyl-2,3,4,5-tetrahydro-1-benzothiepin-5-yl)piperazine
SMILESCc1ccc2c(c1)C(N1CCN(C)CC1)C(c1ccccc1)CCS2.O=C(O)/C=C/C(=O)O.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C22H28N2S.2C4H4O4/c1-17-8-9-21-20(16-17)22(24-13-11-23(2)12-14-24)19(10-15-25-21)18-6-4-3-5-7-18;2*5-3(6)1-2-4(7)8/h3-9,16,19,22H,10-15H2,1-2H3;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1+
InChIKeyQHKWOBGWLDEOKT-LVEZLNDCSA-N
MW584.69 g/mol
LogP3.99
Rot. Bonds6

About bis((E)-but-2-enedioic acid);1-methyl-4-(7-methyl-4-phenyl-2,3,4,5-tetrahydro-1-benzothiepin-5-yl)piperazine

bis((E)-but-2-enedioic acid);1-methyl-4-(7-methyl-4-phenyl-2,3,4,5-tetrahydro-1-benzothiepin-5-yl)piperazine (PubChem CID 6445815) has the molecular formula C30H36N2O8S and a molecular weight of 584.69 g/mol. Its IUPAC name is bis((E)-but-2-enedioic acid);1-methyl-4-(7-methyl-4-phenyl-2,3,4,5-tetrahydro-1-benzothiepin-5-yl)piperazine.

Molecular Properties

Compound Namebis((E)-but-2-enedioic acid);1-methyl-4-(7-methyl-4-phenyl-2,3,4,5-tetrahydro-1-benzothiepin-5-yl)piperazine
PubChem CID6445815
Molecular FormulaC30H36N2O8S
Molecular Weight584.69 g/mol
Exact Mass584.22
IUPAC Namebis((E)-but-2-enedioic acid);1-methyl-4-(7-methyl-4-phenyl-2,3,4,5-tetrahydro-1-benzothiepin-5-yl)piperazine
SMILESCc1ccc2c(c1)C(N1CCN(C)CC1)C(c1ccccc1)CCS2.O=C(O)/C=C/C(=O)O.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C22H28N2S.2C4H4O4/c1-17-8-9-21-20(16-17)22(24-13-11-23(2)12-14-24)19(10-15-25-21)18-6-4-3-5-7-18;2*5-3(6)1-2-4(7)8/h3-9,16,19,22H,10-15H2,1-2H3;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1+
InChIKeyQHKWOBGWLDEOKT-LVEZLNDCSA-N
XLogP3.99
TPSA155.68 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.69
LogP ≤ 53.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

Methiothepin Maleate
CID 5358812
(Z)-but-2-enedioic acid;1-methyl-4-[(2-phenylsulfanylphenyl)methyl]piperazine
CID 15945681
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
(Z)-but-2-enedioic acid;1-(9-fluoro-3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine
CID 20840310
1-(3-Fluoro-8-isopropyl-10,11-dihydrodibenzo[b,f]thiepin-10-yl)piperazine
CID 23723104
(Z)-but-2-enedioic acid;12-methyl-2-thia-12-azatetracyclo[8.7.1.03,8.014,18]octadeca-1(17),3,5,7,14(18),15-hexaene
CID 13167704
Piperazine, 1-(10,11-dihydro-8-fluorodibenzo(b,f)thiepin-10-yl)-4-methyl-, maleate (1:1)
CID 3034315
Dibenzo(b,f)thiepin-2-carbonitrile, 10,11-dihydro-11-(4-methyl-1-piperazinyl)-, maleate (1:1)
CID 6434061

Frequently Asked Questions

What is the IUPAC name of bis((E)-but-2-enedioic acid);1-methyl-4-(7-methyl-4-phenyl-2,3,4,5-tetrahydro-1-benzothiepin-5-yl)piperazine?
The IUPAC name of bis((E)-but-2-enedioic acid);1-methyl-4-(7-methyl-4-phenyl-2,3,4,5-tetrahydro-1-benzothiepin-5-yl)piperazine (CID 6445815) is bis((E)-but-2-enedioic acid);1-methyl-4-(7-methyl-4-phenyl-2,3,4,5-tetrahydro-1-benzothiepin-5-yl)piperazine.
What is the SMILES notation for bis((E)-but-2-enedioic acid);1-methyl-4-(7-methyl-4-phenyl-2,3,4,5-tetrahydro-1-benzothiepin-5-yl)piperazine?
The canonical SMILES for bis((E)-but-2-enedioic acid);1-methyl-4-(7-methyl-4-phenyl-2,3,4,5-tetrahydro-1-benzothiepin-5-yl)piperazine is Cc1ccc2c(c1)C(N1CCN(C)CC1)C(c1ccccc1)CCS2.O=C(O)/C=C/C(=O)O.O=C(O)/C=C/C(=O)O.
What is the InChIKey of bis((E)-but-2-enedioic acid);1-methyl-4-(7-methyl-4-phenyl-2,3,4,5-tetrahydro-1-benzothiepin-5-yl)piperazine?
The InChIKey is QHKWOBGWLDEOKT-LVEZLNDCSA-N. The full InChI is InChI=1S/C22H28N2S.2C4H4O4/c1-17-8-9-21-20(16-17)22(24-13-11-23(2)12-14-24)19(10-15-25-21)18-6-4-3-5-7-18;2*5-3(6)1-2-4(7)8/h3-9,16,19,22H,10-15H2,1-2H3;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1+.
What are the key properties of bis((E)-but-2-enedioic acid);1-methyl-4-(7-methyl-4-phenyl-2,3,4,5-tetrahydro-1-benzothiepin-5-yl)piperazine?
bis((E)-but-2-enedioic acid);1-methyl-4-(7-methyl-4-phenyl-2,3,4,5-tetrahydro-1-benzothiepin-5-yl)piperazine has a molecular weight of 584.69 g/mol, XLogP of 3.99, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis((E)-but-2-enedioic acid);1-methyl-4-(7-methyl-4-phenyl-2,3,4,5-tetrahydro-1-benzothiepin-5-yl)piperazine is sourced from PubChem (CID 6445815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).