4-bromo-3-(2-chloro-5-fluorophenyl)-3-hydroxy-1-oxo-2H-thieno[3,2-e]isoindole-6,6-dicarboxylic acid

C18H10BrClFNO6S — CID 177252372

IUPAC4-bromo-3-(2-chloro-5-fluorophenyl)-3-hydroxy-1-oxo-2H-thieno[3,2-e]isoindole-6,6-dicarboxylic acid
SMILESO=C1NC(O)(c2cc(F)ccc2Cl)c2c(Br)cc3c(c21)C=CS3(C(=O)O)C(=O)O
InChIInChI=1S/C18H10BrClFNO6S/c19-10-6-12-8(3-4-29(12,16(24)25)17(26)27)13-14(10)18(28,22-15(13)23)9-5-7(21)1-2-11(9)20/h1-6,28H,(H,22,23)(H,24,25)(H,26,27)
InChIKeyFEEBUXXQJXUZNY-UHFFFAOYSA-N
MW502.70 g/mol
LogP4.68
Rot. Bonds1

About 4-bromo-3-(2-chloro-5-fluorophenyl)-3-hydroxy-1-oxo-2H-thieno[3,2-e]isoindole-6,6-dicarboxylic acid

4-bromo-3-(2-chloro-5-fluorophenyl)-3-hydroxy-1-oxo-2H-thieno[3,2-e]isoindole-6,6-dicarboxylic acid (PubChem CID 177252372) has the molecular formula C18H10BrClFNO6S and a molecular weight of 502.70 g/mol. Its IUPAC name is 4-bromo-3-(2-chloro-5-fluorophenyl)-3-hydroxy-1-oxo-2H-thieno[3,2-e]isoindole-6,6-dicarboxylic acid.

Molecular Properties

Compound Name4-bromo-3-(2-chloro-5-fluorophenyl)-3-hydroxy-1-oxo-2H-thieno[3,2-e]isoindole-6,6-dicarboxylic acid
PubChem CID177252372
Molecular FormulaC18H10BrClFNO6S
Molecular Weight502.70 g/mol
Exact Mass500.91
IUPAC Name4-bromo-3-(2-chloro-5-fluorophenyl)-3-hydroxy-1-oxo-2H-thieno[3,2-e]isoindole-6,6-dicarboxylic acid
SMILESO=C1NC(O)(c2cc(F)ccc2Cl)c2c(Br)cc3c(c21)C=CS3(C(=O)O)C(=O)O
InChIInChI=1S/C18H10BrClFNO6S/c19-10-6-12-8(3-4-29(12,16(24)25)17(26)27)13-14(10)18(28,22-15(13)23)9-5-7(21)1-2-11(9)20/h1-6,28H,(H,22,23)(H,24,25)(H,26,27)
InChIKeyFEEBUXXQJXUZNY-UHFFFAOYSA-N
XLogP4.68
TPSA123.93 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.70
LogP ≤ 54.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-6-(2-chloro-5-fluorophenyl)-3-(2,2-difluoroethyl)-6-hydroxy-7H-pyrrolo[3,4-e]benzimidazol-8-one
CID 170750732
5-amino-6-(2-chloro-5-fluorophenyl)-3-fluoro-6-hydroxy-2-methyl-7H-pyrrolo[3,4-g]indazol-8-one
CID 170750101
N-[3-bromo-6-(2-chloro-5-fluorophenyl)-6-hydroxy-2-methyl-8-oxo-7H-pyrrolo[3,4-g]indazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 170750171
5-amino-6-(2-chloro-5-fluorophenyl)-6-hydroxy-2-methyl-8-oxo-7H-pyrrolo[3,4-g]indazole-3-carbonitrile
CID 170750478
5-amino-6-(2-chloro-5-fluorophenyl)-6-hydroxy-3-(2,2,2-trifluoroethyl)-7H-pyrrolo[3,4-e]indazol-8-one
CID 170750455
N-[7-(2-chloro-5-fluorophenyl)-7-hydroxy-2,9-dioxo-1,8-dihydropyrrolo[3,4-f][1,4]benzoxazin-6-yl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 170750884
1-(2-chloro-5-fluorophenyl)cyclopentane-1-carboxylic acid
CID 82622172
N-[6-(2-chloro-5-fluorophenyl)-6-hydroxy-2-methyl-3-methylsulfonyl-8-oxo-7H-pyrrolo[3,4-g]indazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 176890522
tert-butyl N-[[1-(2-chloro-5-fluorophenyl)-7-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-1-hydroxy-4-methoxy-3-oxo-2H-isoindol-5-yl]methyl]-N-(2,2-difluoroethyl)carbamate
CID 175994748
N-[6-(2-chloro-5-fluorophenyl)-3-[(E)-2-ethoxyethenyl]-6-hydroxy-2-methyl-8-oxo-7H-pyrrolo[3,4-g]indazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 176890527
1-(2-bromo-5-fluorophenyl)cyclobutane-1-carboxylic acid
CID 117434876
6-bromo-3-(2-chloro-5-fluorophenyl)-3-hydroxy-2-[(4-methoxyphenyl)methyl]-7-methyl-4-nitroisoindol-1-one
CID 168908315

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-(2-chloro-5-fluorophenyl)-3-hydroxy-1-oxo-2H-thieno[3,2-e]isoindole-6,6-dicarboxylic acid?
The IUPAC name of 4-bromo-3-(2-chloro-5-fluorophenyl)-3-hydroxy-1-oxo-2H-thieno[3,2-e]isoindole-6,6-dicarboxylic acid (CID 177252372) is 4-bromo-3-(2-chloro-5-fluorophenyl)-3-hydroxy-1-oxo-2H-thieno[3,2-e]isoindole-6,6-dicarboxylic acid.
What is the SMILES notation for 4-bromo-3-(2-chloro-5-fluorophenyl)-3-hydroxy-1-oxo-2H-thieno[3,2-e]isoindole-6,6-dicarboxylic acid?
The canonical SMILES for 4-bromo-3-(2-chloro-5-fluorophenyl)-3-hydroxy-1-oxo-2H-thieno[3,2-e]isoindole-6,6-dicarboxylic acid is O=C1NC(O)(c2cc(F)ccc2Cl)c2c(Br)cc3c(c21)C=CS3(C(=O)O)C(=O)O.
What is the InChIKey of 4-bromo-3-(2-chloro-5-fluorophenyl)-3-hydroxy-1-oxo-2H-thieno[3,2-e]isoindole-6,6-dicarboxylic acid?
The InChIKey is FEEBUXXQJXUZNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10BrClFNO6S/c19-10-6-12-8(3-4-29(12,16(24)25)17(26)27)13-14(10)18(28,22-15(13)23)9-5-7(21)1-2-11(9)20/h1-6,28H,(H,22,23)(H,24,25)(H,26,27).
What are the key properties of 4-bromo-3-(2-chloro-5-fluorophenyl)-3-hydroxy-1-oxo-2H-thieno[3,2-e]isoindole-6,6-dicarboxylic acid?
4-bromo-3-(2-chloro-5-fluorophenyl)-3-hydroxy-1-oxo-2H-thieno[3,2-e]isoindole-6,6-dicarboxylic acid has a molecular weight of 502.70 g/mol, XLogP of 4.68, 1 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-(2-chloro-5-fluorophenyl)-3-hydroxy-1-oxo-2H-thieno[3,2-e]isoindole-6,6-dicarboxylic acid is sourced from PubChem (CID 177252372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).