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

C25H15Br3O3S — CID 18687798

IUPAC2-[2,6-dibromo-4-(6-bromonaphtho[3,2-b][1]benzothiol-11-yl)phenoxy]propanoic acid
SMILESCC(Oc1c(Br)cc(-c2c3ccccc3c(Br)c3sc4ccccc4c23)cc1Br)C(=O)O
InChIInChI=1S/C25H15Br3O3S/c1-12(25(29)30)31-23-17(26)10-13(11-18(23)27)20-14-6-2-3-7-15(14)22(28)24-21(20)16-8-4-5-9-19(16)32-24/h2-12H,1H3,(H,29,30)
InChIKeyLWZGWGPBQQGFLO-UHFFFAOYSA-N
MW635.17 g/mol
LogP9.01
Rot. Bonds4

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

2-[2,6-dibromo-4-(6-bromonaphtho[3,2-b][1]benzothiol-11-yl)phenoxy]propanoic acid (PubChem CID 18687798) has the molecular formula C25H15Br3O3S and a molecular weight of 635.17 g/mol. Its IUPAC name is 2-[2,6-dibromo-4-(6-bromonaphtho[3,2-b][1]benzothiol-11-yl)phenoxy]propanoic acid.

Molecular Properties

Compound Name2-[2,6-dibromo-4-(6-bromonaphtho[3,2-b][1]benzothiol-11-yl)phenoxy]propanoic acid
PubChem CID18687798
Molecular FormulaC25H15Br3O3S
Molecular Weight635.17 g/mol
Exact Mass631.83
IUPAC Name2-[2,6-dibromo-4-(6-bromonaphtho[3,2-b][1]benzothiol-11-yl)phenoxy]propanoic acid
SMILESCC(Oc1c(Br)cc(-c2c3ccccc3c(Br)c3sc4ccccc4c23)cc1Br)C(=O)O
InChIInChI=1S/C25H15Br3O3S/c1-12(25(29)30)31-23-17(26)10-13(11-18(23)27)20-14-6-2-3-7-15(14)22(28)24-21(20)16-8-4-5-9-19(16)32-24/h2-12H,1H3,(H,29,30)
InChIKeyLWZGWGPBQQGFLO-UHFFFAOYSA-N
XLogP9.01
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.17
LogP ≤ 59.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Ertiprotafib
CID 157049
(2R)-2-[4'-(2-Benzyl-benzo[b]thiophene-3-yl)-3,5-dibromo-biphenyl-4-yloxy]-3-phenyl-propionic acid
CID 9810271
(R)-2-[2,6-Dibromo-4-(6-bromo-benzo[b]naphtho[2,3-d]thiophen-11-yl)-phenoxy]-3-phenyl-propionic acid
CID 9810403
[2,6-Dibromo-4-(6-bromo-benzo[b]naphtho[2,3-d]thiophen-11-yl)-phenoxy]-acetic acid
CID 10675368
(2S)-2-[4'-(2-Benzyl-benzo[b]-thiophen-3-yl)-3,5-dibromo-biphenyl-4-yloxy]-4-phenyl-butyric acid
CID 10747376
[2,6-Dibromo-4-(6-bromo-benzo[b]naphtho[2,3-d]thiophen-11-yl)-phenoxymethyl]-phosphonic acid
CID 10770595
[4'-(2-Benzyl-benzo[b]thiophene-3-yl)-3-bromo-biphenyl-4-yloxy]-acetic acid
CID 10839919
[4'-(2-Benzyl-benzo[b]thiophene-3-yl)-3,5-dibromo-biphenyl-4-yloxy]-acetic acid
CID 10841392
(2S)-2-[4-(9-bromo-2,3-dimethylbenzo[f][1]benzothiol-4-yl)-2,6-dimethylphenoxy]-3-phenylpropanoic acid
CID 10303081
2-[4-(9-Bromo-2,3-dimethylbenzo[f][1]benzothiol-4-yl)-2,6-dimethylphenoxy]-3-phenylpropanoic acid
CID 22665435
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

Frequently Asked Questions

What is the IUPAC name of 2-[2,6-dibromo-4-(6-bromonaphtho[3,2-b][1]benzothiol-11-yl)phenoxy]propanoic acid?
The IUPAC name of 2-[2,6-dibromo-4-(6-bromonaphtho[3,2-b][1]benzothiol-11-yl)phenoxy]propanoic acid (CID 18687798) is 2-[2,6-dibromo-4-(6-bromonaphtho[3,2-b][1]benzothiol-11-yl)phenoxy]propanoic acid.
What is the SMILES notation for 2-[2,6-dibromo-4-(6-bromonaphtho[3,2-b][1]benzothiol-11-yl)phenoxy]propanoic acid?
The canonical SMILES for 2-[2,6-dibromo-4-(6-bromonaphtho[3,2-b][1]benzothiol-11-yl)phenoxy]propanoic acid is CC(Oc1c(Br)cc(-c2c3ccccc3c(Br)c3sc4ccccc4c23)cc1Br)C(=O)O.
What is the InChIKey of 2-[2,6-dibromo-4-(6-bromonaphtho[3,2-b][1]benzothiol-11-yl)phenoxy]propanoic acid?
The InChIKey is LWZGWGPBQQGFLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H15Br3O3S/c1-12(25(29)30)31-23-17(26)10-13(11-18(23)27)20-14-6-2-3-7-15(14)22(28)24-21(20)16-8-4-5-9-19(16)32-24/h2-12H,1H3,(H,29,30).
What are the key properties of 2-[2,6-dibromo-4-(6-bromonaphtho[3,2-b][1]benzothiol-11-yl)phenoxy]propanoic acid?
2-[2,6-dibromo-4-(6-bromonaphtho[3,2-b][1]benzothiol-11-yl)phenoxy]propanoic acid has a molecular weight of 635.17 g/mol, XLogP of 9.01, 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]propanoic acid is sourced from PubChem (CID 18687798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).