2-[8-methyl-12-(4-methylpiperazin-1-yl)-[1]benzothiolo[2,3-b][1,5]benzoxazepin-1-yl]but-2-enedioic acid;hydrate

C25H25N3O6S — CID 70247255

IUPAC2-[8-methyl-12-(4-methylpiperazin-1-yl)-[1]benzothiolo[2,3-b][1,5]benzoxazepin-1-yl]but-2-enedioic acid;hydrate
SMILESCc1ccc2c(c1)Oc1sc3cccc(C(=CC(=O)O)C(=O)O)c3c1C(N1CCN(C)CC1)=N2.O
InChIInChI=1S/C25H23N3O5S.H2O/c1-14-6-7-17-18(12-14)33-25-22(23(26-17)28-10-8-27(2)9-11-28)21-15(4-3-5-19(21)34-25)16(24(31)32)13-20(29)30;/h3-7,12-13H,8-11H2,1-2H3,(H,29,30)(H,31,32);1H2
InChIKeyPTMIZLQKKBMAPO-UHFFFAOYSA-N
MW495.56 g/mol
LogP3.37
Rot. Bonds3

About 2-[8-methyl-12-(4-methylpiperazin-1-yl)-[1]benzothiolo[2,3-b][1,5]benzoxazepin-1-yl]but-2-enedioic acid;hydrate

2-[8-methyl-12-(4-methylpiperazin-1-yl)-[1]benzothiolo[2,3-b][1,5]benzoxazepin-1-yl]but-2-enedioic acid;hydrate (PubChem CID 70247255) has the molecular formula C25H25N3O6S and a molecular weight of 495.56 g/mol. Its IUPAC name is 2-[8-methyl-12-(4-methylpiperazin-1-yl)-[1]benzothiolo[2,3-b][1,5]benzoxazepin-1-yl]but-2-enedioic acid;hydrate.

Molecular Properties

Compound Name2-[8-methyl-12-(4-methylpiperazin-1-yl)-[1]benzothiolo[2,3-b][1,5]benzoxazepin-1-yl]but-2-enedioic acid;hydrate
PubChem CID70247255
Molecular FormulaC25H25N3O6S
Molecular Weight495.56 g/mol
Exact Mass495.15
IUPAC Name2-[8-methyl-12-(4-methylpiperazin-1-yl)-[1]benzothiolo[2,3-b][1,5]benzoxazepin-1-yl]but-2-enedioic acid;hydrate
SMILESCc1ccc2c(c1)Oc1sc3cccc(C(=CC(=O)O)C(=O)O)c3c1C(N1CCN(C)CC1)=N2.O
InChIInChI=1S/C25H23N3O5S.H2O/c1-14-6-7-17-18(12-14)33-25-22(23(26-17)28-10-8-27(2)9-11-28)21-15(4-3-5-19(21)34-25)16(24(31)32)13-20(29)30;/h3-7,12-13H,8-11H2,1-2H3,(H,29,30)(H,31,32);1H2
InChIKeyPTMIZLQKKBMAPO-UHFFFAOYSA-N
XLogP3.37
TPSA134.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.56
LogP ≤ 53.37
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

2-[8-methyl-12-(4-methylpiperazin-1-yl)-[1]benzothiolo[2,3-b][1,5]benzoxazepin-2-yl]but-2-enedioic acid
CID 91164760
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-[9-bromo-12-(4-methylpiperazin-1-yl)-6H-[1]benzothiolo[2,3-b][1,5]benzodiazepin-2-yl]but-2-enedioic acid
CID 136610609
[4-(2,8-dimethylbenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]-phenylmethanone
CID 42689049
4-(2,8-dimethylbenzo[b][1,4]benzoxazepin-6-yl)-N-phenylpiperazine-1-carboxamide
CID 42689627
4-(4-methylpiperazin-1-yl)-2-phenylthieno[2,3-b][1,5]benzoxazepine
CID 18422139
4-[4-(2,8-dimethylthieno[2,3-b][1,5]benzoxazepin-4-yl)piperazin-1-yl]-3,3-dimethylbutan-2-one
CID 90224875
1-[4-(2,8-dimethylbenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]-2-methylpropan-1-one
CID 42689052
9-methyl-12-(4-methylpiperazin-1-yl)-6H-[1]benzothiolo[2,3-b][1,5]benzodiazepine
CID 135816409
1-[4-(2,8-dimethylbenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]-2-methoxyethanone
CID 42689068
6-(4-benzylsulfonylpiperazin-1-yl)-2,8-dimethylbenzo[b][1,4]benzoxazepine
CID 42689927

Frequently Asked Questions

What is the IUPAC name of 2-[8-methyl-12-(4-methylpiperazin-1-yl)-[1]benzothiolo[2,3-b][1,5]benzoxazepin-1-yl]but-2-enedioic acid;hydrate?
The IUPAC name of 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) is 2-[8-methyl-12-(4-methylpiperazin-1-yl)-[1]benzothiolo[2,3-b][1,5]benzoxazepin-1-yl]but-2-enedioic acid;hydrate.
What is the SMILES notation for 2-[8-methyl-12-(4-methylpiperazin-1-yl)-[1]benzothiolo[2,3-b][1,5]benzoxazepin-1-yl]but-2-enedioic acid;hydrate?
The canonical SMILES for 2-[8-methyl-12-(4-methylpiperazin-1-yl)-[1]benzothiolo[2,3-b][1,5]benzoxazepin-1-yl]but-2-enedioic acid;hydrate is Cc1ccc2c(c1)Oc1sc3cccc(C(=CC(=O)O)C(=O)O)c3c1C(N1CCN(C)CC1)=N2.O.
What is the InChIKey of 2-[8-methyl-12-(4-methylpiperazin-1-yl)-[1]benzothiolo[2,3-b][1,5]benzoxazepin-1-yl]but-2-enedioic acid;hydrate?
The InChIKey is PTMIZLQKKBMAPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O5S.H2O/c1-14-6-7-17-18(12-14)33-25-22(23(26-17)28-10-8-27(2)9-11-28)21-15(4-3-5-19(21)34-25)16(24(31)32)13-20(29)30;/h3-7,12-13H,8-11H2,1-2H3,(H,29,30)(H,31,32);1H2.
What are the key properties of 2-[8-methyl-12-(4-methylpiperazin-1-yl)-[1]benzothiolo[2,3-b][1,5]benzoxazepin-1-yl]but-2-enedioic acid;hydrate?
2-[8-methyl-12-(4-methylpiperazin-1-yl)-[1]benzothiolo[2,3-b][1,5]benzoxazepin-1-yl]but-2-enedioic acid;hydrate has a molecular weight of 495.56 g/mol, XLogP of 3.37, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-methyl-12-(4-methylpiperazin-1-yl)-[1]benzothiolo[2,3-b][1,5]benzoxazepin-1-yl]but-2-enedioic acid;hydrate is sourced from PubChem (CID 70247255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).