(E)-but-2-enedioic acid;N',N'-diethyl-N-(11-phenyl-6H-benzo[c][1]benzothiepin-11-yl)ethane-1,2-diamine

C30H34N2O4S — CID 6448285

IUPAC(E)-but-2-enedioic acid;N',N'-diethyl-N-(11-phenyl-6H-benzo[c][1]benzothiepin-11-yl)ethane-1,2-diamine
SMILESCCN(CC)CCNC1(c2ccccc2)c2ccccc2CSc2ccccc21.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C26H30N2S.C4H4O4/c1-3-28(4-2)19-18-27-26(22-13-6-5-7-14-22)23-15-9-8-12-21(23)20-29-25-17-11-10-16-24(25)26;5-3(6)1-2-4(7)8/h5-17,27H,3-4,18-20H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyDKKWQBYWNVMDRD-WLHGVMLRSA-N
MW518.68 g/mol
LogP5.23
Rot. Bonds9

About (E)-but-2-enedioic acid;N',N'-diethyl-N-(11-phenyl-6H-benzo[c][1]benzothiepin-11-yl)ethane-1,2-diamine

(E)-but-2-enedioic acid;N',N'-diethyl-N-(11-phenyl-6H-benzo[c][1]benzothiepin-11-yl)ethane-1,2-diamine (PubChem CID 6448285) has the molecular formula C30H34N2O4S and a molecular weight of 518.68 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;N',N'-diethyl-N-(11-phenyl-6H-benzo[c][1]benzothiepin-11-yl)ethane-1,2-diamine.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;N',N'-diethyl-N-(11-phenyl-6H-benzo[c][1]benzothiepin-11-yl)ethane-1,2-diamine
PubChem CID6448285
Molecular FormulaC30H34N2O4S
Molecular Weight518.68 g/mol
Exact Mass518.22
IUPAC Name(E)-but-2-enedioic acid;N',N'-diethyl-N-(11-phenyl-6H-benzo[c][1]benzothiepin-11-yl)ethane-1,2-diamine
SMILESCCN(CC)CCNC1(c2ccccc2)c2ccccc2CSc2ccccc21.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C26H30N2S.C4H4O4/c1-3-28(4-2)19-18-27-26(22-13-6-5-7-14-22)23-15-9-8-12-21(23)20-29-25-17-11-10-16-24(25)26;5-3(6)1-2-4(7)8/h5-17,27H,3-4,18-20H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyDKKWQBYWNVMDRD-WLHGVMLRSA-N
XLogP5.23
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.68
LogP ≤ 55.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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
4-(4-benzoylpiperazin-1-yl)-N-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)butanamide;(Z)-but-2-enedioic acid
CID 54581134
N-methyl-N-[2-(1-naphthylsulfanyl)benzyl]amine
CID 15945751
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
1-Benzothiepin-5-amine, 2,3,4,5-tetrahydro-N-methyl-N-2-propynyl-, maleate (1:1)
CID 6433792
Dibenzo(b,f)thiepin-2-carbonitrile, 10,11-dihydro-11-(4-methyl-1-piperazinyl)-, maleate (1:1)
CID 6434061
Dibenzo(b,e)thiepin-11-propanamine, 6,11-dihydro-N,N-dimethyl-11-phenyl-, (Z)-2-butenedioate (1:1)
CID 6435434
Dibenzo(b,e)thiepin-3-propanamine, 6,11-dihydro-N,N-dimethyl-11-phenyl-, (Z)-2-butenedioate (1:1)
CID 6435435

Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;N',N'-diethyl-N-(11-phenyl-6H-benzo[c][1]benzothiepin-11-yl)ethane-1,2-diamine?
The IUPAC name of (E)-but-2-enedioic acid;N',N'-diethyl-N-(11-phenyl-6H-benzo[c][1]benzothiepin-11-yl)ethane-1,2-diamine (CID 6448285) is (E)-but-2-enedioic acid;N',N'-diethyl-N-(11-phenyl-6H-benzo[c][1]benzothiepin-11-yl)ethane-1,2-diamine.
What is the SMILES notation for (E)-but-2-enedioic acid;N',N'-diethyl-N-(11-phenyl-6H-benzo[c][1]benzothiepin-11-yl)ethane-1,2-diamine?
The canonical SMILES for (E)-but-2-enedioic acid;N',N'-diethyl-N-(11-phenyl-6H-benzo[c][1]benzothiepin-11-yl)ethane-1,2-diamine is CCN(CC)CCNC1(c2ccccc2)c2ccccc2CSc2ccccc21.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;N',N'-diethyl-N-(11-phenyl-6H-benzo[c][1]benzothiepin-11-yl)ethane-1,2-diamine?
The InChIKey is DKKWQBYWNVMDRD-WLHGVMLRSA-N. The full InChI is InChI=1S/C26H30N2S.C4H4O4/c1-3-28(4-2)19-18-27-26(22-13-6-5-7-14-22)23-15-9-8-12-21(23)20-29-25-17-11-10-16-24(25)26;5-3(6)1-2-4(7)8/h5-17,27H,3-4,18-20H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;N',N'-diethyl-N-(11-phenyl-6H-benzo[c][1]benzothiepin-11-yl)ethane-1,2-diamine?
(E)-but-2-enedioic acid;N',N'-diethyl-N-(11-phenyl-6H-benzo[c][1]benzothiepin-11-yl)ethane-1,2-diamine has a molecular weight of 518.68 g/mol, XLogP of 5.23, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;N',N'-diethyl-N-(11-phenyl-6H-benzo[c][1]benzothiepin-11-yl)ethane-1,2-diamine is sourced from PubChem (CID 6448285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).