4-(13-bromo-6-methyl-2-oxo-5-thiatricyclo[8.4.0.03,7]tetradeca-1(10),3,6,11,13-pentaen-4-yl)isoindole-1,3-dione

C22H14BrNO3S — CID 90856279

IUPAC4-(13-bromo-6-methyl-2-oxo-5-thiatricyclo[8.4.0.03,7]tetradeca-1(10),3,6,11,13-pentaen-4-yl)isoindole-1,3-dione
SMILESCc1sc(-c2cccc3c2C(=O)NC3=O)c2c1CCc1ccc(Br)cc1C2=O
InChIInChI=1S/C22H14BrNO3S/c1-10-13-8-6-11-5-7-12(23)9-16(11)19(25)18(13)20(28-10)14-3-2-4-15-17(14)22(27)24-21(15)26/h2-5,7,9H,6,8H2,1H3,(H,24,26,27)
InChIKeyHBYDMRROIDGLET-UHFFFAOYSA-N
MW452.33 g/mol
LogP4.70
Rot. Bonds1

About 4-(13-bromo-6-methyl-2-oxo-5-thiatricyclo[8.4.0.03,7]tetradeca-1(10),3,6,11,13-pentaen-4-yl)isoindole-1,3-dione

4-(13-bromo-6-methyl-2-oxo-5-thiatricyclo[8.4.0.03,7]tetradeca-1(10),3,6,11,13-pentaen-4-yl)isoindole-1,3-dione (PubChem CID 90856279) has the molecular formula C22H14BrNO3S and a molecular weight of 452.33 g/mol. Its IUPAC name is 4-(13-bromo-6-methyl-2-oxo-5-thiatricyclo[8.4.0.03,7]tetradeca-1(10),3,6,11,13-pentaen-4-yl)isoindole-1,3-dione.

Molecular Properties

Compound Name4-(13-bromo-6-methyl-2-oxo-5-thiatricyclo[8.4.0.03,7]tetradeca-1(10),3,6,11,13-pentaen-4-yl)isoindole-1,3-dione
PubChem CID90856279
Molecular FormulaC22H14BrNO3S
Molecular Weight452.33 g/mol
Exact Mass450.99
IUPAC Name4-(13-bromo-6-methyl-2-oxo-5-thiatricyclo[8.4.0.03,7]tetradeca-1(10),3,6,11,13-pentaen-4-yl)isoindole-1,3-dione
SMILESCc1sc(-c2cccc3c2C(=O)NC3=O)c2c1CCc1ccc(Br)cc1C2=O
InChIInChI=1S/C22H14BrNO3S/c1-10-13-8-6-11-5-7-12(23)9-16(11)19(25)18(13)20(28-10)14-3-2-4-15-17(14)22(27)24-21(15)26/h2-5,7,9H,6,8H2,1H3,(H,24,26,27)
InChIKeyHBYDMRROIDGLET-UHFFFAOYSA-N
XLogP4.70
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.33
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-(13-bromo-6-methyl-2-oxo-5-thiatricyclo[8.4.0.03,7]tetradeca-1(10),3,6,11,13-pentaen-4-yl)isoindole-1,3-dione with MolForge

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

Launch Full Analysis

Related Compounds

5-bromo-12-iodotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one
CID 69410946
7-bromo-1,1-dimethyl-3,4-dihydronaphthalen-2-one
CID 115010938
4-(cyclobuten-1-yl)isoindole-1,3-dione
CID 158098721
7-bromo-3,4-dihydro-2H-isoquinolin-1-one
CID 25067330
7-bromo-1-methyl-3,4-dihydronaphthalene-2-carbaldehyde
CID 115057503
5-bromo-13-methoxytricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one
CID 59272320
4-[(4-bromo-2-hydroxyphenyl)methylamino]isoindole-1,3-dione
CID 146627762
(7-bromo-2-oxo-3,4-dihydronaphthalen-1-ylidene)rhodium
CID 166448024
3-bromo-6-methylidene-8,9-dihydro-7H-benzo[7]annulen-5-one
CID 89239604
5-bromo-12-phenyl-11-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1,3(8),4,6,12,15,17,19-octaene-14,21-dione
CID 164669690
8-bromo-15-methyltetracyclo[11.4.0.02,4.05,10]heptadeca-1(13),2(4),5(10),6,8,14,16-heptaen-3-one
CID 71036330
4-[3-(1,3-dioxoisoindol-4-yl)-2,4-dimethylphenyl]isoindole-1,3-dione
CID 142702251

Frequently Asked Questions

What is the IUPAC name of 4-(13-bromo-6-methyl-2-oxo-5-thiatricyclo[8.4.0.03,7]tetradeca-1(10),3,6,11,13-pentaen-4-yl)isoindole-1,3-dione?
The IUPAC name of 4-(13-bromo-6-methyl-2-oxo-5-thiatricyclo[8.4.0.03,7]tetradeca-1(10),3,6,11,13-pentaen-4-yl)isoindole-1,3-dione (CID 90856279) is 4-(13-bromo-6-methyl-2-oxo-5-thiatricyclo[8.4.0.03,7]tetradeca-1(10),3,6,11,13-pentaen-4-yl)isoindole-1,3-dione.
What is the SMILES notation for 4-(13-bromo-6-methyl-2-oxo-5-thiatricyclo[8.4.0.03,7]tetradeca-1(10),3,6,11,13-pentaen-4-yl)isoindole-1,3-dione?
The canonical SMILES for 4-(13-bromo-6-methyl-2-oxo-5-thiatricyclo[8.4.0.03,7]tetradeca-1(10),3,6,11,13-pentaen-4-yl)isoindole-1,3-dione is Cc1sc(-c2cccc3c2C(=O)NC3=O)c2c1CCc1ccc(Br)cc1C2=O.
What is the InChIKey of 4-(13-bromo-6-methyl-2-oxo-5-thiatricyclo[8.4.0.03,7]tetradeca-1(10),3,6,11,13-pentaen-4-yl)isoindole-1,3-dione?
The InChIKey is HBYDMRROIDGLET-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14BrNO3S/c1-10-13-8-6-11-5-7-12(23)9-16(11)19(25)18(13)20(28-10)14-3-2-4-15-17(14)22(27)24-21(15)26/h2-5,7,9H,6,8H2,1H3,(H,24,26,27).
What are the key properties of 4-(13-bromo-6-methyl-2-oxo-5-thiatricyclo[8.4.0.03,7]tetradeca-1(10),3,6,11,13-pentaen-4-yl)isoindole-1,3-dione?
4-(13-bromo-6-methyl-2-oxo-5-thiatricyclo[8.4.0.03,7]tetradeca-1(10),3,6,11,13-pentaen-4-yl)isoindole-1,3-dione has a molecular weight of 452.33 g/mol, XLogP of 4.70, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(13-bromo-6-methyl-2-oxo-5-thiatricyclo[8.4.0.03,7]tetradeca-1(10),3,6,11,13-pentaen-4-yl)isoindole-1,3-dione is sourced from PubChem (CID 90856279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).