6-bromo-7-chloro-1-(2,4-dichlorophenyl)-4,5-dihydrothieno[3,2-g]indazole-3-carboxylic acid

C16H8BrCl3N2O2S — CID 11547463

IUPAC6-bromo-7-chloro-1-(2,4-dichlorophenyl)-4,5-dihydrothieno[3,2-g]indazole-3-carboxylic acid
SMILESO=C(O)c1nn(-c2ccc(Cl)cc2Cl)c2c1CCc1c-2sc(Cl)c1Br
InChIInChI=1S/C16H8BrCl3N2O2S/c17-11-7-2-3-8-12(16(23)24)21-22(13(8)14(7)25-15(11)20)10-4-1-6(18)5-9(10)19/h1,4-5H,2-3H2,(H,23,24)
InChIKeyOTFNKXLFKKIHGC-UHFFFAOYSA-N
MW478.58 g/mol
LogP6.12
Rot. Bonds2

About 6-bromo-7-chloro-1-(2,4-dichlorophenyl)-4,5-dihydrothieno[3,2-g]indazole-3-carboxylic acid

6-bromo-7-chloro-1-(2,4-dichlorophenyl)-4,5-dihydrothieno[3,2-g]indazole-3-carboxylic acid (PubChem CID 11547463) has the molecular formula C16H8BrCl3N2O2S and a molecular weight of 478.58 g/mol. Its IUPAC name is 6-bromo-7-chloro-1-(2,4-dichlorophenyl)-4,5-dihydrothieno[3,2-g]indazole-3-carboxylic acid.

Molecular Properties

Compound Name6-bromo-7-chloro-1-(2,4-dichlorophenyl)-4,5-dihydrothieno[3,2-g]indazole-3-carboxylic acid
PubChem CID11547463
Molecular FormulaC16H8BrCl3N2O2S
Molecular Weight478.58 g/mol
Exact Mass475.86
IUPAC Name6-bromo-7-chloro-1-(2,4-dichlorophenyl)-4,5-dihydrothieno[3,2-g]indazole-3-carboxylic acid
SMILESO=C(O)c1nn(-c2ccc(Cl)cc2Cl)c2c1CCc1c-2sc(Cl)c1Br
InChIInChI=1S/C16H8BrCl3N2O2S/c17-11-7-2-3-8-12(16(23)24)21-22(13(8)14(7)25-15(11)20)10-4-1-6(18)5-9(10)19/h1,4-5H,2-3H2,(H,23,24)
InChIKeyOTFNKXLFKKIHGC-UHFFFAOYSA-N
XLogP6.12
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.58
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-7-chloro-1-(2,4-dichlorophenyl)-4,5-dihydrothieno[3,2-g]indazole-3-carboxylic acid?
The IUPAC name of 6-bromo-7-chloro-1-(2,4-dichlorophenyl)-4,5-dihydrothieno[3,2-g]indazole-3-carboxylic acid (CID 11547463) is 6-bromo-7-chloro-1-(2,4-dichlorophenyl)-4,5-dihydrothieno[3,2-g]indazole-3-carboxylic acid.
What is the SMILES notation for 6-bromo-7-chloro-1-(2,4-dichlorophenyl)-4,5-dihydrothieno[3,2-g]indazole-3-carboxylic acid?
The canonical SMILES for 6-bromo-7-chloro-1-(2,4-dichlorophenyl)-4,5-dihydrothieno[3,2-g]indazole-3-carboxylic acid is O=C(O)c1nn(-c2ccc(Cl)cc2Cl)c2c1CCc1c-2sc(Cl)c1Br.
What is the InChIKey of 6-bromo-7-chloro-1-(2,4-dichlorophenyl)-4,5-dihydrothieno[3,2-g]indazole-3-carboxylic acid?
The InChIKey is OTFNKXLFKKIHGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8BrCl3N2O2S/c17-11-7-2-3-8-12(16(23)24)21-22(13(8)14(7)25-15(11)20)10-4-1-6(18)5-9(10)19/h1,4-5H,2-3H2,(H,23,24).
What are the key properties of 6-bromo-7-chloro-1-(2,4-dichlorophenyl)-4,5-dihydrothieno[3,2-g]indazole-3-carboxylic acid?
6-bromo-7-chloro-1-(2,4-dichlorophenyl)-4,5-dihydrothieno[3,2-g]indazole-3-carboxylic acid has a molecular weight of 478.58 g/mol, XLogP of 6.12, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-7-chloro-1-(2,4-dichlorophenyl)-4,5-dihydrothieno[3,2-g]indazole-3-carboxylic acid is sourced from PubChem (CID 11547463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).