2-[4-(9-bromo-2,3-dimethylbenzo[f][1]benzothiol-4-yl)-2,6-dimethylphenoxy]-3-phenylpropanoic acid

C31H27BrO3S — CID 22665435

IUPAC2-[4-(9-bromo-2,3-dimethylbenzo[f][1]benzothiol-4-yl)-2,6-dimethylphenoxy]-3-phenylpropanoic acid
SMILESCc1cc(-c2c3ccccc3c(Br)c3sc(C)c(C)c23)cc(C)c1OC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C31H27BrO3S/c1-17-14-22(15-18(2)29(17)35-25(31(33)34)16-21-10-6-5-7-11-21)27-23-12-8-9-13-24(23)28(32)30-26(27)19(3)20(4)36-30/h5-15,25H,16H2,1-4H3,(H,33,34)
InChIKeyFONCZICQWCUXEB-UHFFFAOYSA-N
MW559.53 g/mol
LogP8.79
Rot. Bonds6

About 2-[4-(9-bromo-2,3-dimethylbenzo[f][1]benzothiol-4-yl)-2,6-dimethylphenoxy]-3-phenylpropanoic acid

2-[4-(9-bromo-2,3-dimethylbenzo[f][1]benzothiol-4-yl)-2,6-dimethylphenoxy]-3-phenylpropanoic acid (PubChem CID 22665435) has the molecular formula C31H27BrO3S and a molecular weight of 559.53 g/mol. Its IUPAC name is 2-[4-(9-bromo-2,3-dimethylbenzo[f][1]benzothiol-4-yl)-2,6-dimethylphenoxy]-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[4-(9-bromo-2,3-dimethylbenzo[f][1]benzothiol-4-yl)-2,6-dimethylphenoxy]-3-phenylpropanoic acid
PubChem CID22665435
Molecular FormulaC31H27BrO3S
Molecular Weight559.53 g/mol
Exact Mass558.09
IUPAC Name2-[4-(9-bromo-2,3-dimethylbenzo[f][1]benzothiol-4-yl)-2,6-dimethylphenoxy]-3-phenylpropanoic acid
SMILESCc1cc(-c2c3ccccc3c(Br)c3sc(C)c(C)c23)cc(C)c1OC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C31H27BrO3S/c1-17-14-22(15-18(2)29(17)35-25(31(33)34)16-21-10-6-5-7-11-21)27-23-12-8-9-13-24(23)28(32)30-26(27)19(3)20(4)36-30/h5-15,25H,16H2,1-4H3,(H,33,34)
InChIKeyFONCZICQWCUXEB-UHFFFAOYSA-N
XLogP8.79
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.53
LogP ≤ 58.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[4-(9-bromo-2,3-dimethylbenzo[f][1]benzothiol-4-yl)-2,6-dimethylphenoxy]-3-phenylpropanoic acid with MolForge

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

Launch Full Analysis

Related Compounds

Ertiprotafib
CID 157049
(R)-2-[2,6-Dibromo-4-(6-bromo-benzo[b]naphtho[2,3-d]thiophen-11-yl)-phenoxy]-3-phenyl-propionic acid
CID 9810403
(2R)-2-[4-[4-(2-benzyl-1-benzothiophen-3-yl)phenyl]-2-bromophenoxy]-3-phenylpropanoic acid
CID 9852025
[2,6-Dibromo-4-(6-bromo-benzo[b]naphtho[2,3-d]thiophen-11-yl)-phenoxy]-acetic acid
CID 10675368
(2S)-2-[4-(9-bromo-2,3-dimethylbenzo[f][1]benzothiol-4-yl)-2,6-dimethylphenoxy]-3-phenylpropanoic acid
CID 10303081
2-[2,6-Dibromo-4-(6-bromo-benzo[b]naphtho[2,3-d]thiophen-11-yl)-phenoxy]-3-(4-fluoro-phenyl)-propionic acid
CID 9831794
(R)-2-[2,6-Dibromo-4-(6-trifluoromethyl-benzo[b]naphtho[2,3-d]thiophen-11-yl)-phenoxy]-3-phenyl-propionic acid
CID 9939918
(2R)-2-[4-(2,3-dimethylbenzo[f][1]benzothiol-4-yl)-2-fluorophenoxy]-3-phenylpropanoic acid
CID 10140086
(2R)-2-[4-(9-bromo-2,3-dimethylbenzo[f][1]benzothiol-4-yl)-2-fluorophenoxy]-3-phenylpropanoic acid
CID 10209409
2-[3-(6-Bromonaphtho[3,2-b][1]benzothiol-11-yl)-2,6-difluorophenoxy]acetic acid
CID 18687770
(2R)-2-[3-(6-bromonaphtho[3,2-b][1]benzothiol-11-yl)-2,6-difluorophenoxy]-3-phenylpropanoic acid
CID 21970372
2-[4-(9-Bromo-2,3-dimethylbenzo[f][1]benzothiol-4-yl)-2-fluorophenoxy]-3-phenylpropanoic acid
CID 22665437

Frequently Asked Questions

What is the IUPAC name of 2-[4-(9-bromo-2,3-dimethylbenzo[f][1]benzothiol-4-yl)-2,6-dimethylphenoxy]-3-phenylpropanoic acid?
The IUPAC name of 2-[4-(9-bromo-2,3-dimethylbenzo[f][1]benzothiol-4-yl)-2,6-dimethylphenoxy]-3-phenylpropanoic acid (CID 22665435) is 2-[4-(9-bromo-2,3-dimethylbenzo[f][1]benzothiol-4-yl)-2,6-dimethylphenoxy]-3-phenylpropanoic acid.
What is the SMILES notation for 2-[4-(9-bromo-2,3-dimethylbenzo[f][1]benzothiol-4-yl)-2,6-dimethylphenoxy]-3-phenylpropanoic acid?
The canonical SMILES for 2-[4-(9-bromo-2,3-dimethylbenzo[f][1]benzothiol-4-yl)-2,6-dimethylphenoxy]-3-phenylpropanoic acid is Cc1cc(-c2c3ccccc3c(Br)c3sc(C)c(C)c23)cc(C)c1OC(Cc1ccccc1)C(=O)O.
What is the InChIKey of 2-[4-(9-bromo-2,3-dimethylbenzo[f][1]benzothiol-4-yl)-2,6-dimethylphenoxy]-3-phenylpropanoic acid?
The InChIKey is FONCZICQWCUXEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27BrO3S/c1-17-14-22(15-18(2)29(17)35-25(31(33)34)16-21-10-6-5-7-11-21)27-23-12-8-9-13-24(23)28(32)30-26(27)19(3)20(4)36-30/h5-15,25H,16H2,1-4H3,(H,33,34).
What are the key properties of 2-[4-(9-bromo-2,3-dimethylbenzo[f][1]benzothiol-4-yl)-2,6-dimethylphenoxy]-3-phenylpropanoic acid?
2-[4-(9-bromo-2,3-dimethylbenzo[f][1]benzothiol-4-yl)-2,6-dimethylphenoxy]-3-phenylpropanoic acid has a molecular weight of 559.53 g/mol, XLogP of 8.79, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(9-bromo-2,3-dimethylbenzo[f][1]benzothiol-4-yl)-2,6-dimethylphenoxy]-3-phenylpropanoic acid is sourced from PubChem (CID 22665435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).