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

C21H24N4O4S — CID 135430168

IUPAC(E)-but-2-enedioic acid;2-methyl-4-(4-methylpiperazin-1-yl)-10H-thieno[2,3-b][1,5]benzodiazepine
SMILESCc1cc2c(s1)Nc1ccccc1N=C2N1CCN(C)CC1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C17H20N4S.C4H4O4/c1-12-11-13-16(21-9-7-20(2)8-10-21)18-14-5-3-4-6-15(14)19-17(13)22-12;5-3(6)1-2-4(7)8/h3-6,11,19H,7-10H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyMHFYPPZVCXUKJX-WLHGVMLRSA-N
MW428.51 g/mol
LogP3.15
Rot. Bonds2

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

(E)-but-2-enedioic acid;2-methyl-4-(4-methylpiperazin-1-yl)-10H-thieno[2,3-b][1,5]benzodiazepine (PubChem CID 135430168) has the molecular formula C21H24N4O4S and a molecular weight of 428.51 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;2-methyl-4-(4-methylpiperazin-1-yl)-10H-thieno[2,3-b][1,5]benzodiazepine.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;2-methyl-4-(4-methylpiperazin-1-yl)-10H-thieno[2,3-b][1,5]benzodiazepine
PubChem CID135430168
Molecular FormulaC21H24N4O4S
Molecular Weight428.51 g/mol
Exact Mass428.15
IUPAC Name(E)-but-2-enedioic acid;2-methyl-4-(4-methylpiperazin-1-yl)-10H-thieno[2,3-b][1,5]benzodiazepine
SMILESCc1cc2c(s1)Nc1ccccc1N=C2N1CCN(C)CC1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C17H20N4S.C4H4O4/c1-12-11-13-16(21-9-7-20(2)8-10-21)18-14-5-3-4-6-15(14)19-17(13)22-12;5-3(6)1-2-4(7)8/h3-6,11,19H,7-10H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyMHFYPPZVCXUKJX-WLHGVMLRSA-N
XLogP3.15
TPSA105.47 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.51
LogP ≤ 53.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

Olanzapine
CID 135398745
Flumezapine
CID 135413528
Desmethylolanzapine
CID 135446209
Olanzapine-N-oxide
CID 135409492
10H-Thieno(2,3-b)(1,5)benzodiazepine, 2-ethyl-7-fluoro-4-(4-methyl-1-piperazinyl)-
CID 135570628
4-(4-Methyl-1-piperazinyl)-10H-thieno(2,3-b)(1,5)benzodiazepine-2-methanol
CID 135515431
10-(4-Methyl-piperazin-1-yl)-4H-3-thia-4,9-diaza-benzo[f]azulene
CID 135414318
10H-Thieno(2,3-b)(1,5)benzodiazepine, 2-tert-butyl-4-(4-methyl-1-piperazinyl)-
CID 135704082
4-(3,4-dimethylpiperazin-1-yl)-2-ethyl-7-fluoro-10H-thieno[2,3-b][1,5]benzodiazepine
CID 136135859
2-ethyl-7-fluoro-4-(2,4,5-trimethylpiperazin-1-yl)-10H-thieno[2,3-b][1,5]benzodiazepine
CID 136135860
2-ethyl-7-fluoro-4-(3,4,5-trimethylpiperazin-1-yl)-10H-thieno[2,3-b][1,5]benzodiazepine
CID 136135861
2-Ethyl-4-(4-methylpiperazin-1-yl)-10H-benzo[b]thieno[2,3-e][1,4]diazepine
CID 135409490

Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;2-methyl-4-(4-methylpiperazin-1-yl)-10H-thieno[2,3-b][1,5]benzodiazepine?
The IUPAC name of (E)-but-2-enedioic acid;2-methyl-4-(4-methylpiperazin-1-yl)-10H-thieno[2,3-b][1,5]benzodiazepine (CID 135430168) is (E)-but-2-enedioic acid;2-methyl-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-methyl-4-(4-methylpiperazin-1-yl)-10H-thieno[2,3-b][1,5]benzodiazepine?
The canonical SMILES for (E)-but-2-enedioic acid;2-methyl-4-(4-methylpiperazin-1-yl)-10H-thieno[2,3-b][1,5]benzodiazepine is Cc1cc2c(s1)Nc1ccccc1N=C2N1CCN(C)CC1.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;2-methyl-4-(4-methylpiperazin-1-yl)-10H-thieno[2,3-b][1,5]benzodiazepine?
The InChIKey is MHFYPPZVCXUKJX-WLHGVMLRSA-N. The full InChI is InChI=1S/C17H20N4S.C4H4O4/c1-12-11-13-16(21-9-7-20(2)8-10-21)18-14-5-3-4-6-15(14)19-17(13)22-12;5-3(6)1-2-4(7)8/h3-6,11,19H,7-10H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;2-methyl-4-(4-methylpiperazin-1-yl)-10H-thieno[2,3-b][1,5]benzodiazepine?
(E)-but-2-enedioic acid;2-methyl-4-(4-methylpiperazin-1-yl)-10H-thieno[2,3-b][1,5]benzodiazepine has a molecular weight of 428.51 g/mol, XLogP of 3.15, 2 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-methyl-4-(4-methylpiperazin-1-yl)-10H-thieno[2,3-b][1,5]benzodiazepine is sourced from PubChem (CID 135430168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).