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

C26H26N2O4S — CID 6448289

IUPAC(E)-but-2-enedioic acid;N'-(11-phenyl-6H-benzo[c][1]benzothiepin-11-yl)ethane-1,2-diamine
SMILESNCCNC1(c2ccccc2)c2ccccc2CSc2ccccc21.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C22H22N2S.C4H4O4/c23-14-15-24-22(18-9-2-1-3-10-18)19-11-5-4-8-17(19)16-25-21-13-7-6-12-20(21)22;5-3(6)1-2-4(7)8/h1-13,24H,14-16,23H2;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyUJBYQUNBDIIRIK-WLHGVMLRSA-N
MW462.57 g/mol
LogP3.84
Rot. Bonds6

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

(E)-but-2-enedioic acid;N'-(11-phenyl-6H-benzo[c][1]benzothiepin-11-yl)ethane-1,2-diamine (PubChem CID 6448289) has the molecular formula C26H26N2O4S and a molecular weight of 462.57 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;N'-(11-phenyl-6H-benzo[c][1]benzothiepin-11-yl)ethane-1,2-diamine.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;N'-(11-phenyl-6H-benzo[c][1]benzothiepin-11-yl)ethane-1,2-diamine
PubChem CID6448289
Molecular FormulaC26H26N2O4S
Molecular Weight462.57 g/mol
Exact Mass462.16
IUPAC Name(E)-but-2-enedioic acid;N'-(11-phenyl-6H-benzo[c][1]benzothiepin-11-yl)ethane-1,2-diamine
SMILESNCCNC1(c2ccccc2)c2ccccc2CSc2ccccc21.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C22H22N2S.C4H4O4/c23-14-15-24-22(18-9-2-1-3-10-18)19-11-5-4-8-17(19)16-25-21-13-7-6-12-20(21)22;5-3(6)1-2-4(7)8/h1-13,24H,14-16,23H2;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyUJBYQUNBDIIRIK-WLHGVMLRSA-N
XLogP3.84
TPSA112.65 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.57
LogP ≤ 53.84
H-Bond Donors ≤ 54
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
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
1H-(1)Benzothiepino(4,3,2-de)isoquinoline, 2,3,12,12a-tetrahydro-2-methyl-, (Z)-2-butenedioate (1:1)
CID 6435525
1H-(1)Benzothiepino(4,3,2-de)isoquinoline, 2,3,12,12a-tetrahydro-, (Z)-2-butenedioate (1:1)
CID 6435526
Piperazine, 1-(10,11-dihydrodibenzo(b,f)thiepin-10-yl)-4-methyl-, maleate (1:1)
CID 6437339

Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;N'-(11-phenyl-6H-benzo[c][1]benzothiepin-11-yl)ethane-1,2-diamine?
The IUPAC name of (E)-but-2-enedioic acid;N'-(11-phenyl-6H-benzo[c][1]benzothiepin-11-yl)ethane-1,2-diamine (CID 6448289) is (E)-but-2-enedioic acid;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'-(11-phenyl-6H-benzo[c][1]benzothiepin-11-yl)ethane-1,2-diamine?
The canonical SMILES for (E)-but-2-enedioic acid;N'-(11-phenyl-6H-benzo[c][1]benzothiepin-11-yl)ethane-1,2-diamine is NCCNC1(c2ccccc2)c2ccccc2CSc2ccccc21.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;N'-(11-phenyl-6H-benzo[c][1]benzothiepin-11-yl)ethane-1,2-diamine?
The InChIKey is UJBYQUNBDIIRIK-WLHGVMLRSA-N. The full InChI is InChI=1S/C22H22N2S.C4H4O4/c23-14-15-24-22(18-9-2-1-3-10-18)19-11-5-4-8-17(19)16-25-21-13-7-6-12-20(21)22;5-3(6)1-2-4(7)8/h1-13,24H,14-16,23H2;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;N'-(11-phenyl-6H-benzo[c][1]benzothiepin-11-yl)ethane-1,2-diamine?
(E)-but-2-enedioic acid;N'-(11-phenyl-6H-benzo[c][1]benzothiepin-11-yl)ethane-1,2-diamine has a molecular weight of 462.57 g/mol, XLogP of 3.84, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;N'-(11-phenyl-6H-benzo[c][1]benzothiepin-11-yl)ethane-1,2-diamine is sourced from PubChem (CID 6448289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).