(E)-but-2-enedioic acid;10-ethyl-4-(4-methylpiperazin-1-yl)thieno[3,4-b][1,5]benzodiazepine

C22H26N4O4S — CID 12521683

IUPAC(E)-but-2-enedioic acid;10-ethyl-4-(4-methylpiperazin-1-yl)thieno[3,4-b][1,5]benzodiazepine
SMILESCCN1c2ccccc2N=C(N2CCN(C)CC2)c2cscc21.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C18H22N4S.C4H4O4/c1-3-22-16-7-5-4-6-15(16)19-18(14-12-23-13-17(14)22)21-10-8-20(2)9-11-21;5-3(6)1-2-4(7)8/h4-7,12-13H,3,8-11H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyUPDQFLILSJIDEW-WLHGVMLRSA-N
MW442.54 g/mol
LogP3.26
Rot. Bonds3

About (E)-but-2-enedioic acid;10-ethyl-4-(4-methylpiperazin-1-yl)thieno[3,4-b][1,5]benzodiazepine

(E)-but-2-enedioic acid;10-ethyl-4-(4-methylpiperazin-1-yl)thieno[3,4-b][1,5]benzodiazepine (PubChem CID 12521683) has the molecular formula C22H26N4O4S and a molecular weight of 442.54 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;10-ethyl-4-(4-methylpiperazin-1-yl)thieno[3,4-b][1,5]benzodiazepine.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;10-ethyl-4-(4-methylpiperazin-1-yl)thieno[3,4-b][1,5]benzodiazepine
PubChem CID12521683
Molecular FormulaC22H26N4O4S
Molecular Weight442.54 g/mol
Exact Mass442.17
IUPAC Name(E)-but-2-enedioic acid;10-ethyl-4-(4-methylpiperazin-1-yl)thieno[3,4-b][1,5]benzodiazepine
SMILESCCN1c2ccccc2N=C(N2CCN(C)CC2)c2cscc21.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C18H22N4S.C4H4O4/c1-3-22-16-7-5-4-6-15(16)19-18(14-12-23-13-17(14)22)21-10-8-20(2)9-11-21;5-3(6)1-2-4(7)8/h4-7,12-13H,3,8-11H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyUPDQFLILSJIDEW-WLHGVMLRSA-N
XLogP3.26
TPSA96.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.54
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

but-2-enedioic acid;8-methyl-4-(4-methylpiperazin-1-yl)thieno[3,4-b][1,5]benzoxazepine
CID 70600715
but-2-enedioic acid;12-(4-methylpiperazin-1-yl)-1,2,3,4-tetrahydro-[1]benzothiolo[2,3-b][1,5]benzoxazepine
CID 70155904
2-methyl-4-(4-methylpiperazin-1-yl)-10-oxidothieno[2,3-b][1,5]benzodiazepine
CID 18315391
1,14-bis[3-chloro-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzodiazepin-11-yl]tetradecane-1,14-dione
CID 57326791
1,12-bis[3-chloro-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzodiazepin-11-yl]dodecane-1,12-dione
CID 57326790
(E)-but-2-enedioic acid;1-(6-ethyl-4-thiophen-3-yl-2-pyridinyl)-4-methylpiperazine
CID 68620754
CID 159628919
CID 159628919
bis((Z)-but-2-enedioic acid);11-[4-(4-methylpiperazin-1-yl)butyl]benzo[b][1]benzazepine
CID 25111222
1-[3-chloro-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzodiazepin-11-yl]-2,2,2-trifluoroethanone
CID 91695433
[6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzothiazepin-8-yl] trifluoromethanesulfonate
CID 10049758
(Z)-but-2-enedioic acid;5-(4-methylpiperazin-1-yl)imidazo[2,1-b][1,3,5]benzothiadiazepine
CID 6435401
8-chloro-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzothiazepine;hydrochloride
CID 138399673

Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;10-ethyl-4-(4-methylpiperazin-1-yl)thieno[3,4-b][1,5]benzodiazepine?
The IUPAC name of (E)-but-2-enedioic acid;10-ethyl-4-(4-methylpiperazin-1-yl)thieno[3,4-b][1,5]benzodiazepine (CID 12521683) is (E)-but-2-enedioic acid;10-ethyl-4-(4-methylpiperazin-1-yl)thieno[3,4-b][1,5]benzodiazepine.
What is the SMILES notation for (E)-but-2-enedioic acid;10-ethyl-4-(4-methylpiperazin-1-yl)thieno[3,4-b][1,5]benzodiazepine?
The canonical SMILES for (E)-but-2-enedioic acid;10-ethyl-4-(4-methylpiperazin-1-yl)thieno[3,4-b][1,5]benzodiazepine is CCN1c2ccccc2N=C(N2CCN(C)CC2)c2cscc21.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;10-ethyl-4-(4-methylpiperazin-1-yl)thieno[3,4-b][1,5]benzodiazepine?
The InChIKey is UPDQFLILSJIDEW-WLHGVMLRSA-N. The full InChI is InChI=1S/C18H22N4S.C4H4O4/c1-3-22-16-7-5-4-6-15(16)19-18(14-12-23-13-17(14)22)21-10-8-20(2)9-11-21;5-3(6)1-2-4(7)8/h4-7,12-13H,3,8-11H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;10-ethyl-4-(4-methylpiperazin-1-yl)thieno[3,4-b][1,5]benzodiazepine?
(E)-but-2-enedioic acid;10-ethyl-4-(4-methylpiperazin-1-yl)thieno[3,4-b][1,5]benzodiazepine has a molecular weight of 442.54 g/mol, XLogP of 3.26, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;10-ethyl-4-(4-methylpiperazin-1-yl)thieno[3,4-b][1,5]benzodiazepine is sourced from PubChem (CID 12521683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).