2-[9-bromo-12-(4-methylpiperazin-1-yl)-6H-[1]benzothiolo[2,3-b][1,5]benzodiazepin-2-yl]but-2-enedioic acid

C24H21BrN4O4S — CID 136610609

IUPAC2-[9-bromo-12-(4-methylpiperazin-1-yl)-6H-[1]benzothiolo[2,3-b][1,5]benzodiazepin-2-yl]but-2-enedioic acid
SMILESCN1CCN(C2=Nc3cc(Br)ccc3Nc3sc4ccc(C(=CC(=O)O)C(=O)O)cc4c32)CC1
InChIInChI=1S/C24H21BrN4O4S/c1-28-6-8-29(9-7-28)22-21-16-10-13(15(24(32)33)12-20(30)31)2-5-19(16)34-23(21)27-17-4-3-14(25)11-18(17)26-22/h2-5,10-12,27H,6-9H2,1H3,(H,30,31)(H,32,33)
InChIKeyMDBZWCFAAVAMMZ-UHFFFAOYSA-N
MW541.43 g/mol
LogP4.60
Rot. Bonds3

About 2-[9-bromo-12-(4-methylpiperazin-1-yl)-6H-[1]benzothiolo[2,3-b][1,5]benzodiazepin-2-yl]but-2-enedioic acid

2-[9-bromo-12-(4-methylpiperazin-1-yl)-6H-[1]benzothiolo[2,3-b][1,5]benzodiazepin-2-yl]but-2-enedioic acid (PubChem CID 136610609) has the molecular formula C24H21BrN4O4S and a molecular weight of 541.43 g/mol. Its IUPAC name is 2-[9-bromo-12-(4-methylpiperazin-1-yl)-6H-[1]benzothiolo[2,3-b][1,5]benzodiazepin-2-yl]but-2-enedioic acid.

Molecular Properties

Compound Name2-[9-bromo-12-(4-methylpiperazin-1-yl)-6H-[1]benzothiolo[2,3-b][1,5]benzodiazepin-2-yl]but-2-enedioic acid
PubChem CID136610609
Molecular FormulaC24H21BrN4O4S
Molecular Weight541.43 g/mol
Exact Mass540.05
IUPAC Name2-[9-bromo-12-(4-methylpiperazin-1-yl)-6H-[1]benzothiolo[2,3-b][1,5]benzodiazepin-2-yl]but-2-enedioic acid
SMILESCN1CCN(C2=Nc3cc(Br)ccc3Nc3sc4ccc(C(=CC(=O)O)C(=O)O)cc4c32)CC1
InChIInChI=1S/C24H21BrN4O4S/c1-28-6-8-29(9-7-28)22-21-16-10-13(15(24(32)33)12-20(30)31)2-5-19(16)34-23(21)27-17-4-3-14(25)11-18(17)26-22/h2-5,10-12,27H,6-9H2,1H3,(H,30,31)(H,32,33)
InChIKeyMDBZWCFAAVAMMZ-UHFFFAOYSA-N
XLogP4.60
TPSA105.47 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.43
LogP ≤ 54.60
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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Frequently Asked Questions

What is the IUPAC name of 2-[9-bromo-12-(4-methylpiperazin-1-yl)-6H-[1]benzothiolo[2,3-b][1,5]benzodiazepin-2-yl]but-2-enedioic acid?
The IUPAC name of 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) is 2-[9-bromo-12-(4-methylpiperazin-1-yl)-6H-[1]benzothiolo[2,3-b][1,5]benzodiazepin-2-yl]but-2-enedioic acid.
What is the SMILES notation for 2-[9-bromo-12-(4-methylpiperazin-1-yl)-6H-[1]benzothiolo[2,3-b][1,5]benzodiazepin-2-yl]but-2-enedioic acid?
The canonical SMILES for 2-[9-bromo-12-(4-methylpiperazin-1-yl)-6H-[1]benzothiolo[2,3-b][1,5]benzodiazepin-2-yl]but-2-enedioic acid is CN1CCN(C2=Nc3cc(Br)ccc3Nc3sc4ccc(C(=CC(=O)O)C(=O)O)cc4c32)CC1.
What is the InChIKey of 2-[9-bromo-12-(4-methylpiperazin-1-yl)-6H-[1]benzothiolo[2,3-b][1,5]benzodiazepin-2-yl]but-2-enedioic acid?
The InChIKey is MDBZWCFAAVAMMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21BrN4O4S/c1-28-6-8-29(9-7-28)22-21-16-10-13(15(24(32)33)12-20(30)31)2-5-19(16)34-23(21)27-17-4-3-14(25)11-18(17)26-22/h2-5,10-12,27H,6-9H2,1H3,(H,30,31)(H,32,33).
What are the key properties of 2-[9-bromo-12-(4-methylpiperazin-1-yl)-6H-[1]benzothiolo[2,3-b][1,5]benzodiazepin-2-yl]but-2-enedioic acid?
2-[9-bromo-12-(4-methylpiperazin-1-yl)-6H-[1]benzothiolo[2,3-b][1,5]benzodiazepin-2-yl]but-2-enedioic acid has a molecular weight of 541.43 g/mol, XLogP of 4.60, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[9-bromo-12-(4-methylpiperazin-1-yl)-6H-[1]benzothiolo[2,3-b][1,5]benzodiazepin-2-yl]but-2-enedioic acid is sourced from PubChem (CID 136610609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).