bis((E)-but-2-enedioic acid);N'-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)ethane-1,2-diamine

C24H26N2O8S — CID 6450703

IUPACbis((E)-but-2-enedioic acid);N'-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)ethane-1,2-diamine
SMILESNCCNC1c2ccccc2CSc2ccccc21.O=C(O)/C=C/C(=O)O.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C16H18N2S.2C4H4O4/c17-9-10-18-16-13-6-2-1-5-12(13)11-19-15-8-4-3-7-14(15)16;2*5-3(6)1-2-4(7)8/h1-8,16,18H,9-11,17H2;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1+
InChIKeyVKMYXTRYCNWMDX-LVEZLNDCSA-N
MW502.55 g/mol
LogP2.35
Rot. Bonds7

About bis((E)-but-2-enedioic acid);N'-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)ethane-1,2-diamine

bis((E)-but-2-enedioic acid);N'-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)ethane-1,2-diamine (PubChem CID 6450703) has the molecular formula C24H26N2O8S and a molecular weight of 502.55 g/mol. Its IUPAC name is bis((E)-but-2-enedioic acid);N'-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)ethane-1,2-diamine.

Molecular Properties

Compound Namebis((E)-but-2-enedioic acid);N'-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)ethane-1,2-diamine
PubChem CID6450703
Molecular FormulaC24H26N2O8S
Molecular Weight502.55 g/mol
Exact Mass502.14
IUPAC Namebis((E)-but-2-enedioic acid);N'-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)ethane-1,2-diamine
SMILESNCCNC1c2ccccc2CSc2ccccc21.O=C(O)/C=C/C(=O)O.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C16H18N2S.2C4H4O4/c17-9-10-18-16-13-6-2-1-5-12(13)11-19-15-8-4-3-7-14(15)16;2*5-3(6)1-2-4(7)8/h1-8,16,18H,9-11,17H2;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1+
InChIKeyVKMYXTRYCNWMDX-LVEZLNDCSA-N
XLogP2.35
TPSA187.25 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.55
LogP ≤ 52.35
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze bis((E)-but-2-enedioic acid);N'-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)ethane-1,2-diamine with MolForge

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Launch Full Analysis

Related Compounds

Methiothepin Maleate
CID 5358812
Glycine, N-(6,11-dihydrodibenzo(b,e)thiepin-11-yl)-
CID 3088223
4-(4-benzylpiperazin-1-yl)-N-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)butanamide;bis((Z)-but-2-enedioic acid)
CID 13656442
bis((Z)-but-2-enedioic acid);N-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-4-[4-(3-phenylpropyl)piperazin-1-yl]butanamide
CID 13656502
(Z)-but-2-enedioic acid;N-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-4-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]butanamide
CID 54581133
Acetamide, 2-((6,11-dihydrodibenzo(b,e)thiepin-11-yl)amino)-
CID 3088225
3-dibenzo[b,e]thiepin-11(6H)-ylidene-1-propanamine
CID 9549644
1-(3-Fluoro-8-isopropyl-10,11-dihydrodibenzo[b,f]thiepin-10-yl)piperazine
CID 23723104
(Z)-but-2-enedioic acid;2-thia-12-azatetracyclo[8.7.1.03,8.014,18]octadeca-1(17),3,5,7,14(18),15-hexaene
CID 13167703
Piperazine, 1-(10,11-dihydro-8-fluorodibenzo(b,f)thiepin-10-yl)-4-methyl-, maleate (1:1)
CID 3034315
L-Alanine, N-((6,11-dihydrodibenzo(b,e)thiepin-11-yl)-
CID 5748992
1-Benzothiepin-5-amine, 2,3,4,5-tetrahydro-N-methyl-N-2-propynyl-, maleate (1:1)
CID 6433792

Frequently Asked Questions

What is the IUPAC name of bis((E)-but-2-enedioic acid);N'-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)ethane-1,2-diamine?
The IUPAC name of bis((E)-but-2-enedioic acid);N'-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)ethane-1,2-diamine (CID 6450703) is bis((E)-but-2-enedioic acid);N'-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)ethane-1,2-diamine.
What is the SMILES notation for bis((E)-but-2-enedioic acid);N'-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)ethane-1,2-diamine?
The canonical SMILES for bis((E)-but-2-enedioic acid);N'-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)ethane-1,2-diamine is NCCNC1c2ccccc2CSc2ccccc21.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);N'-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)ethane-1,2-diamine?
The InChIKey is VKMYXTRYCNWMDX-LVEZLNDCSA-N. The full InChI is InChI=1S/C16H18N2S.2C4H4O4/c17-9-10-18-16-13-6-2-1-5-12(13)11-19-15-8-4-3-7-14(15)16;2*5-3(6)1-2-4(7)8/h1-8,16,18H,9-11,17H2;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);N'-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)ethane-1,2-diamine?
bis((E)-but-2-enedioic acid);N'-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)ethane-1,2-diamine has a molecular weight of 502.55 g/mol, XLogP of 2.35, 7 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis((E)-but-2-enedioic acid);N'-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)ethane-1,2-diamine is sourced from PubChem (CID 6450703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).