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

C22H26N4O4S — CID 135754381

IUPAC(E)-but-2-enedioic acid;2-ethyl-4-(4-methylpiperazin-1-yl)-10H-thieno[2,3-b][1,5]benzodiazepine
SMILESCCc1cc2c(s1)Nc1ccccc1N=C2N1CCN(C)CC1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C18H22N4S.C4H4O4/c1-3-13-12-14-17(22-10-8-21(2)9-11-22)19-15-6-4-5-7-16(15)20-18(14)23-13;5-3(6)1-2-4(7)8/h4-7,12,20H,3,8-11H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyMYGULXURJHKCNR-WLHGVMLRSA-N
MW442.54 g/mol
LogP3.40
Rot. Bonds3

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

(E)-but-2-enedioic acid;2-ethyl-4-(4-methylpiperazin-1-yl)-10H-thieno[2,3-b][1,5]benzodiazepine (PubChem CID 135754381) has the molecular formula C22H26N4O4S and a molecular weight of 442.54 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;2-ethyl-4-(4-methylpiperazin-1-yl)-10H-thieno[2,3-b][1,5]benzodiazepine.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;2-ethyl-4-(4-methylpiperazin-1-yl)-10H-thieno[2,3-b][1,5]benzodiazepine
PubChem CID135754381
Molecular FormulaC22H26N4O4S
Molecular Weight442.54 g/mol
Exact Mass442.17
IUPAC Name(E)-but-2-enedioic acid;2-ethyl-4-(4-methylpiperazin-1-yl)-10H-thieno[2,3-b][1,5]benzodiazepine
SMILESCCc1cc2c(s1)Nc1ccccc1N=C2N1CCN(C)CC1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C18H22N4S.C4H4O4/c1-3-13-12-14-17(22-10-8-21(2)9-11-22)19-15-6-4-5-7-16(15)20-18(14)23-13;5-3(6)1-2-4(7)8/h4-7,12,20H,3,8-11H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyMYGULXURJHKCNR-WLHGVMLRSA-N
XLogP3.40
TPSA105.47 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.54
LogP ≤ 53.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;2-ethyl-4-(4-methylpiperazin-1-yl)-10H-thieno[2,3-b][1,5]benzodiazepine?
The IUPAC name of (E)-but-2-enedioic acid;2-ethyl-4-(4-methylpiperazin-1-yl)-10H-thieno[2,3-b][1,5]benzodiazepine (CID 135754381) is (E)-but-2-enedioic acid;2-ethyl-4-(4-methylpiperazin-1-yl)-10H-thieno[2,3-b][1,5]benzodiazepine.
What is the SMILES notation for (E)-but-2-enedioic acid;2-ethyl-4-(4-methylpiperazin-1-yl)-10H-thieno[2,3-b][1,5]benzodiazepine?
The canonical SMILES for (E)-but-2-enedioic acid;2-ethyl-4-(4-methylpiperazin-1-yl)-10H-thieno[2,3-b][1,5]benzodiazepine is CCc1cc2c(s1)Nc1ccccc1N=C2N1CCN(C)CC1.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;2-ethyl-4-(4-methylpiperazin-1-yl)-10H-thieno[2,3-b][1,5]benzodiazepine?
The InChIKey is MYGULXURJHKCNR-WLHGVMLRSA-N. The full InChI is InChI=1S/C18H22N4S.C4H4O4/c1-3-13-12-14-17(22-10-8-21(2)9-11-22)19-15-6-4-5-7-16(15)20-18(14)23-13;5-3(6)1-2-4(7)8/h4-7,12,20H,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;2-ethyl-4-(4-methylpiperazin-1-yl)-10H-thieno[2,3-b][1,5]benzodiazepine?
(E)-but-2-enedioic acid;2-ethyl-4-(4-methylpiperazin-1-yl)-10H-thieno[2,3-b][1,5]benzodiazepine has a molecular weight of 442.54 g/mol, XLogP of 3.40, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;2-ethyl-4-(4-methylpiperazin-1-yl)-10H-thieno[2,3-b][1,5]benzodiazepine is sourced from PubChem (CID 135754381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).