2-[2,6-dibromo-4-(6-bromonaphtho[3,2-b][1]benzothiol-11-yl)phenoxy]acetic acid

C24H13Br3O3S — CID 10675368

IUPAC2-[2,6-dibromo-4-(6-bromonaphtho[3,2-b][1]benzothiol-11-yl)phenoxy]acetic acid
SMILESO=C(O)COc1c(Br)cc(-c2c3ccccc3c(Br)c3sc4ccccc4c23)cc1Br
InChIInChI=1S/C24H13Br3O3S/c25-16-9-12(10-17(26)23(16)30-11-19(28)29)20-13-5-1-2-6-14(13)22(27)24-21(20)15-7-3-4-8-18(15)31-24/h1-10H,11H2,(H,28,29)
InChIKeyBOOMNQMMZXXWGF-UHFFFAOYSA-N
MW621.14 g/mol
LogP8.63
Rot. Bonds4

About 2-[2,6-dibromo-4-(6-bromonaphtho[3,2-b][1]benzothiol-11-yl)phenoxy]acetic acid

2-[2,6-dibromo-4-(6-bromonaphtho[3,2-b][1]benzothiol-11-yl)phenoxy]acetic acid (PubChem CID 10675368) has the molecular formula C24H13Br3O3S and a molecular weight of 621.14 g/mol. Its IUPAC name is 2-[2,6-dibromo-4-(6-bromonaphtho[3,2-b][1]benzothiol-11-yl)phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2,6-dibromo-4-(6-bromonaphtho[3,2-b][1]benzothiol-11-yl)phenoxy]acetic acid
PubChem CID10675368
Molecular FormulaC24H13Br3O3S
Molecular Weight621.14 g/mol
Exact Mass617.81
IUPAC Name2-[2,6-dibromo-4-(6-bromonaphtho[3,2-b][1]benzothiol-11-yl)phenoxy]acetic acid
SMILESO=C(O)COc1c(Br)cc(-c2c3ccccc3c(Br)c3sc4ccccc4c23)cc1Br
InChIInChI=1S/C24H13Br3O3S/c25-16-9-12(10-17(26)23(16)30-11-19(28)29)20-13-5-1-2-6-14(13)22(27)24-21(20)15-7-3-4-8-18(15)31-24/h1-10H,11H2,(H,28,29)
InChIKeyBOOMNQMMZXXWGF-UHFFFAOYSA-N
XLogP8.63
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.14
LogP ≤ 58.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[2,6-dibromo-4-(6-bromonaphtho[3,2-b][1]benzothiol-11-yl)phenoxy]acetic acid 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-[2,6-dibromo-4-(6-bromonaphtho[3,2-b][1]benzothiol-11-yl)phenoxy]acetic acid?
The IUPAC name of 2-[2,6-dibromo-4-(6-bromonaphtho[3,2-b][1]benzothiol-11-yl)phenoxy]acetic acid (CID 10675368) is 2-[2,6-dibromo-4-(6-bromonaphtho[3,2-b][1]benzothiol-11-yl)phenoxy]acetic acid.
What is the SMILES notation for 2-[2,6-dibromo-4-(6-bromonaphtho[3,2-b][1]benzothiol-11-yl)phenoxy]acetic acid?
The canonical SMILES for 2-[2,6-dibromo-4-(6-bromonaphtho[3,2-b][1]benzothiol-11-yl)phenoxy]acetic acid is O=C(O)COc1c(Br)cc(-c2c3ccccc3c(Br)c3sc4ccccc4c23)cc1Br.
What is the InChIKey of 2-[2,6-dibromo-4-(6-bromonaphtho[3,2-b][1]benzothiol-11-yl)phenoxy]acetic acid?
The InChIKey is BOOMNQMMZXXWGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H13Br3O3S/c25-16-9-12(10-17(26)23(16)30-11-19(28)29)20-13-5-1-2-6-14(13)22(27)24-21(20)15-7-3-4-8-18(15)31-24/h1-10H,11H2,(H,28,29).
What are the key properties of 2-[2,6-dibromo-4-(6-bromonaphtho[3,2-b][1]benzothiol-11-yl)phenoxy]acetic acid?
2-[2,6-dibromo-4-(6-bromonaphtho[3,2-b][1]benzothiol-11-yl)phenoxy]acetic acid has a molecular weight of 621.14 g/mol, XLogP of 8.63, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,6-dibromo-4-(6-bromonaphtho[3,2-b][1]benzothiol-11-yl)phenoxy]acetic acid is sourced from PubChem (CID 10675368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).