but-2-enedioic acid;8-methyl-4-(4-methylpiperazin-1-yl)thieno[3,4-b][1,5]benzoxazepine

C21H23N3O5S — CID 70600715

IUPACbut-2-enedioic acid;8-methyl-4-(4-methylpiperazin-1-yl)thieno[3,4-b][1,5]benzoxazepine
SMILESCc1ccc2c(c1)Oc1cscc1C(N1CCN(C)CC1)=N2.O=C(O)C=CC(=O)O
InChIInChI=1S/C17H19N3OS.C4H4O4/c1-12-3-4-14-15(9-12)21-16-11-22-10-13(16)17(18-14)20-7-5-19(2)6-8-20;5-3(6)1-2-4(7)8/h3-4,9-11H,5-8H2,1-2H3;1-2H,(H,5,6)(H,7,8)
InChIKeyNMBLHDXWENTLPW-UHFFFAOYSA-N
MW429.50 g/mol
LogP3.20
Rot. Bonds2

About but-2-enedioic acid;8-methyl-4-(4-methylpiperazin-1-yl)thieno[3,4-b][1,5]benzoxazepine

but-2-enedioic acid;8-methyl-4-(4-methylpiperazin-1-yl)thieno[3,4-b][1,5]benzoxazepine (PubChem CID 70600715) has the molecular formula C21H23N3O5S and a molecular weight of 429.50 g/mol. Its IUPAC name is but-2-enedioic acid;8-methyl-4-(4-methylpiperazin-1-yl)thieno[3,4-b][1,5]benzoxazepine.

Molecular Properties

Compound Namebut-2-enedioic acid;8-methyl-4-(4-methylpiperazin-1-yl)thieno[3,4-b][1,5]benzoxazepine
PubChem CID70600715
Molecular FormulaC21H23N3O5S
Molecular Weight429.50 g/mol
Exact Mass429.14
IUPAC Namebut-2-enedioic acid;8-methyl-4-(4-methylpiperazin-1-yl)thieno[3,4-b][1,5]benzoxazepine
SMILESCc1ccc2c(c1)Oc1cscc1C(N1CCN(C)CC1)=N2.O=C(O)C=CC(=O)O
InChIInChI=1S/C17H19N3OS.C4H4O4/c1-12-3-4-14-15(9-12)21-16-11-22-10-13(16)17(18-14)20-7-5-19(2)6-8-20;5-3(6)1-2-4(7)8/h3-4,9-11H,5-8H2,1-2H3;1-2H,(H,5,6)(H,7,8)
InChIKeyNMBLHDXWENTLPW-UHFFFAOYSA-N
XLogP3.20
TPSA102.67 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.50
LogP ≤ 53.20
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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Launch Full Analysis

Related Compounds

(E)-but-2-enedioic acid;10-ethyl-4-(4-methylpiperazin-1-yl)thieno[3,4-b][1,5]benzodiazepine
CID 12521683
[4-(2,8-dimethylbenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]-phenylmethanone
CID 42689049
1-[4-(2,8-dimethylbenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]-2-methylpropan-1-one
CID 42689052
2-[8-methyl-12-(4-methylpiperazin-1-yl)-[1]benzothiolo[2,3-b][1,5]benzoxazepin-2-yl]but-2-enedioic acid
CID 91164760
4-(2,8-dimethylbenzo[b][1,4]benzoxazepin-6-yl)-N-prop-2-enyl-1,4-diazepane-1-carboxamide
CID 42689682
2-[8-methyl-12-(4-methylpiperazin-1-yl)-[1]benzothiolo[2,3-b][1,5]benzoxazepin-1-yl]but-2-enedioic acid;hydrate
CID 70247255
4-(2,8-dimethylbenzo[b][1,4]benzoxazepin-6-yl)-N-phenylpiperazine-1-carboxamide
CID 42689627
1-[4-(2,8-dimethylbenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]-2-methoxyethanone
CID 42689068
1-[4-(2,8-dimethylbenzo[b][1,4]benzoxazepin-6-yl)-1,4-diazepan-1-yl]-2-methoxyethanone
CID 42689119
1-[(2S)-4-(2,8-dimethylbenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazin-1-yl]-2-methylpropan-1-one
CID 93006736
2,8-difluoro-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzoxazepine
CID 67474881
[4-(8-methoxy-2-methylbenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]-phenylmethanone
CID 42688752

Frequently Asked Questions

What is the IUPAC name of but-2-enedioic acid;8-methyl-4-(4-methylpiperazin-1-yl)thieno[3,4-b][1,5]benzoxazepine?
The IUPAC name of but-2-enedioic acid;8-methyl-4-(4-methylpiperazin-1-yl)thieno[3,4-b][1,5]benzoxazepine (CID 70600715) is but-2-enedioic acid;8-methyl-4-(4-methylpiperazin-1-yl)thieno[3,4-b][1,5]benzoxazepine.
What is the SMILES notation for but-2-enedioic acid;8-methyl-4-(4-methylpiperazin-1-yl)thieno[3,4-b][1,5]benzoxazepine?
The canonical SMILES for but-2-enedioic acid;8-methyl-4-(4-methylpiperazin-1-yl)thieno[3,4-b][1,5]benzoxazepine is Cc1ccc2c(c1)Oc1cscc1C(N1CCN(C)CC1)=N2.O=C(O)C=CC(=O)O.
What is the InChIKey of but-2-enedioic acid;8-methyl-4-(4-methylpiperazin-1-yl)thieno[3,4-b][1,5]benzoxazepine?
The InChIKey is NMBLHDXWENTLPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3OS.C4H4O4/c1-12-3-4-14-15(9-12)21-16-11-22-10-13(16)17(18-14)20-7-5-19(2)6-8-20;5-3(6)1-2-4(7)8/h3-4,9-11H,5-8H2,1-2H3;1-2H,(H,5,6)(H,7,8).
What are the key properties of but-2-enedioic acid;8-methyl-4-(4-methylpiperazin-1-yl)thieno[3,4-b][1,5]benzoxazepine?
but-2-enedioic acid;8-methyl-4-(4-methylpiperazin-1-yl)thieno[3,4-b][1,5]benzoxazepine has a molecular weight of 429.50 g/mol, XLogP of 3.20, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-enedioic acid;8-methyl-4-(4-methylpiperazin-1-yl)thieno[3,4-b][1,5]benzoxazepine is sourced from PubChem (CID 70600715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).