2,6-dibromo-4-[(2-bromo-5-methyl-5H-thieno[3,2-c]isoquinolin-4-yl)sulfonyl]phenol

C18H12Br3NO3S2 — CID 11678775

IUPAC2,6-dibromo-4-[(2-bromo-5-methyl-5H-thieno[3,2-c]isoquinolin-4-yl)sulfonyl]phenol
SMILESCC1c2ccccc2-c2sc(Br)cc2N1S(=O)(=O)c1cc(Br)c(O)c(Br)c1
InChIInChI=1S/C18H12Br3NO3S2/c1-9-11-4-2-3-5-12(11)18-15(8-16(21)26-18)22(9)27(24,25)10-6-13(19)17(23)14(20)7-10/h2-9,23H,1H3
InChIKeyNVUCUFBUZMVYBZ-UHFFFAOYSA-N
MW594.14 g/mol
LogP6.68
Rot. Bonds2

About 2,6-dibromo-4-[(2-bromo-5-methyl-5H-thieno[3,2-c]isoquinolin-4-yl)sulfonyl]phenol

2,6-dibromo-4-[(2-bromo-5-methyl-5H-thieno[3,2-c]isoquinolin-4-yl)sulfonyl]phenol (PubChem CID 11678775) has the molecular formula C18H12Br3NO3S2 and a molecular weight of 594.14 g/mol. Its IUPAC name is 2,6-dibromo-4-[(2-bromo-5-methyl-5H-thieno[3,2-c]isoquinolin-4-yl)sulfonyl]phenol.

Molecular Properties

Compound Name2,6-dibromo-4-[(2-bromo-5-methyl-5H-thieno[3,2-c]isoquinolin-4-yl)sulfonyl]phenol
PubChem CID11678775
Molecular FormulaC18H12Br3NO3S2
Molecular Weight594.14 g/mol
Exact Mass590.78
IUPAC Name2,6-dibromo-4-[(2-bromo-5-methyl-5H-thieno[3,2-c]isoquinolin-4-yl)sulfonyl]phenol
SMILESCC1c2ccccc2-c2sc(Br)cc2N1S(=O)(=O)c1cc(Br)c(O)c(Br)c1
InChIInChI=1S/C18H12Br3NO3S2/c1-9-11-4-2-3-5-12(11)18-15(8-16(21)26-18)22(9)27(24,25)10-6-13(19)17(23)14(20)7-10/h2-9,23H,1H3
InChIKeyNVUCUFBUZMVYBZ-UHFFFAOYSA-N
XLogP6.68
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.14
LogP ≤ 56.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2,6-dibromo-4-[(2-bromo-5-methyl-5H-thieno[3,2-c]isoquinolin-4-yl)sulfonyl]phenol with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,6-dibromo-4-[(2-bromo-5-methyl-5H-thieno[3,2-c]isoquinolin-4-yl)sulfonyl]phenol?
The IUPAC name of 2,6-dibromo-4-[(2-bromo-5-methyl-5H-thieno[3,2-c]isoquinolin-4-yl)sulfonyl]phenol (CID 11678775) is 2,6-dibromo-4-[(2-bromo-5-methyl-5H-thieno[3,2-c]isoquinolin-4-yl)sulfonyl]phenol.
What is the SMILES notation for 2,6-dibromo-4-[(2-bromo-5-methyl-5H-thieno[3,2-c]isoquinolin-4-yl)sulfonyl]phenol?
The canonical SMILES for 2,6-dibromo-4-[(2-bromo-5-methyl-5H-thieno[3,2-c]isoquinolin-4-yl)sulfonyl]phenol is CC1c2ccccc2-c2sc(Br)cc2N1S(=O)(=O)c1cc(Br)c(O)c(Br)c1.
What is the InChIKey of 2,6-dibromo-4-[(2-bromo-5-methyl-5H-thieno[3,2-c]isoquinolin-4-yl)sulfonyl]phenol?
The InChIKey is NVUCUFBUZMVYBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12Br3NO3S2/c1-9-11-4-2-3-5-12(11)18-15(8-16(21)26-18)22(9)27(24,25)10-6-13(19)17(23)14(20)7-10/h2-9,23H,1H3.
What are the key properties of 2,6-dibromo-4-[(2-bromo-5-methyl-5H-thieno[3,2-c]isoquinolin-4-yl)sulfonyl]phenol?
2,6-dibromo-4-[(2-bromo-5-methyl-5H-thieno[3,2-c]isoquinolin-4-yl)sulfonyl]phenol has a molecular weight of 594.14 g/mol, XLogP of 6.68, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dibromo-4-[(2-bromo-5-methyl-5H-thieno[3,2-c]isoquinolin-4-yl)sulfonyl]phenol is sourced from PubChem (CID 11678775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).