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

C16H9BrCl2N2O2S — CID 11495971

IUPAC6-bromo-1-(2,4-dichlorophenyl)-4,5-dihydrothieno[3,2-g]indazole-3-carboxylic acid
SMILESO=C(O)c1nn(-c2ccc(Cl)cc2Cl)c2c1CCc1c(Br)csc1-2
InChIInChI=1S/C16H9BrCl2N2O2S/c17-10-6-24-15-8(10)2-3-9-13(16(22)23)20-21(14(9)15)12-4-1-7(18)5-11(12)19/h1,4-6H,2-3H2,(H,22,23)
InChIKeyWLBCCVIBHOVYEX-UHFFFAOYSA-N
MW444.14 g/mol
LogP5.47
Rot. Bonds2

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

6-bromo-1-(2,4-dichlorophenyl)-4,5-dihydrothieno[3,2-g]indazole-3-carboxylic acid (PubChem CID 11495971) has the molecular formula C16H9BrCl2N2O2S and a molecular weight of 444.14 g/mol. Its IUPAC name is 6-bromo-1-(2,4-dichlorophenyl)-4,5-dihydrothieno[3,2-g]indazole-3-carboxylic acid.

Molecular Properties

Compound Name6-bromo-1-(2,4-dichlorophenyl)-4,5-dihydrothieno[3,2-g]indazole-3-carboxylic acid
PubChem CID11495971
Molecular FormulaC16H9BrCl2N2O2S
Molecular Weight444.14 g/mol
Exact Mass441.89
IUPAC Name6-bromo-1-(2,4-dichlorophenyl)-4,5-dihydrothieno[3,2-g]indazole-3-carboxylic acid
SMILESO=C(O)c1nn(-c2ccc(Cl)cc2Cl)c2c1CCc1c(Br)csc1-2
InChIInChI=1S/C16H9BrCl2N2O2S/c17-10-6-24-15-8(10)2-3-9-13(16(22)23)20-21(14(9)15)12-4-1-7(18)5-11(12)19/h1,4-6H,2-3H2,(H,22,23)
InChIKeyWLBCCVIBHOVYEX-UHFFFAOYSA-N
XLogP5.47
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.14
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-1-(2,4-dichlorophenyl)-4,5-dihydrothieno[3,2-g]indazole-3-carboxylic acid?
The IUPAC name of 6-bromo-1-(2,4-dichlorophenyl)-4,5-dihydrothieno[3,2-g]indazole-3-carboxylic acid (CID 11495971) is 6-bromo-1-(2,4-dichlorophenyl)-4,5-dihydrothieno[3,2-g]indazole-3-carboxylic acid.
What is the SMILES notation for 6-bromo-1-(2,4-dichlorophenyl)-4,5-dihydrothieno[3,2-g]indazole-3-carboxylic acid?
The canonical SMILES for 6-bromo-1-(2,4-dichlorophenyl)-4,5-dihydrothieno[3,2-g]indazole-3-carboxylic acid is O=C(O)c1nn(-c2ccc(Cl)cc2Cl)c2c1CCc1c(Br)csc1-2.
What is the InChIKey of 6-bromo-1-(2,4-dichlorophenyl)-4,5-dihydrothieno[3,2-g]indazole-3-carboxylic acid?
The InChIKey is WLBCCVIBHOVYEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9BrCl2N2O2S/c17-10-6-24-15-8(10)2-3-9-13(16(22)23)20-21(14(9)15)12-4-1-7(18)5-11(12)19/h1,4-6H,2-3H2,(H,22,23).
What are the key properties of 6-bromo-1-(2,4-dichlorophenyl)-4,5-dihydrothieno[3,2-g]indazole-3-carboxylic acid?
6-bromo-1-(2,4-dichlorophenyl)-4,5-dihydrothieno[3,2-g]indazole-3-carboxylic acid has a molecular weight of 444.14 g/mol, XLogP of 5.47, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-1-(2,4-dichlorophenyl)-4,5-dihydrothieno[3,2-g]indazole-3-carboxylic acid is sourced from PubChem (CID 11495971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).