2-[2-[(4-bromo-2-fluorophenyl)methylcarbamoyl]-3-methylsulfanylphenoxy]acetic acid

C17H15BrFNO4S — CID 150413757

IUPAC2-[2-[(4-bromo-2-fluorophenyl)methylcarbamoyl]-3-methylsulfanylphenoxy]acetic acid
SMILESCSc1cccc(OCC(=O)O)c1C(=O)NCc1ccc(Br)cc1F
InChIInChI=1S/C17H15BrFNO4S/c1-25-14-4-2-3-13(24-9-15(21)22)16(14)17(23)20-8-10-5-6-11(18)7-12(10)19/h2-7H,8-9H2,1H3,(H,20,23)(H,21,22)
InChIKeyHGIGHNZOQPLTAS-UHFFFAOYSA-N
MW428.28 g/mol
LogP3.70
Rot. Bonds7

About 2-[2-[(4-bromo-2-fluorophenyl)methylcarbamoyl]-3-methylsulfanylphenoxy]acetic acid

2-[2-[(4-bromo-2-fluorophenyl)methylcarbamoyl]-3-methylsulfanylphenoxy]acetic acid (PubChem CID 150413757) has the molecular formula C17H15BrFNO4S and a molecular weight of 428.28 g/mol. Its IUPAC name is 2-[2-[(4-bromo-2-fluorophenyl)methylcarbamoyl]-3-methylsulfanylphenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[(4-bromo-2-fluorophenyl)methylcarbamoyl]-3-methylsulfanylphenoxy]acetic acid
PubChem CID150413757
Molecular FormulaC17H15BrFNO4S
Molecular Weight428.28 g/mol
Exact Mass426.99
IUPAC Name2-[2-[(4-bromo-2-fluorophenyl)methylcarbamoyl]-3-methylsulfanylphenoxy]acetic acid
SMILESCSc1cccc(OCC(=O)O)c1C(=O)NCc1ccc(Br)cc1F
InChIInChI=1S/C17H15BrFNO4S/c1-25-14-4-2-3-13(24-9-15(21)22)16(14)17(23)20-8-10-5-6-11(18)7-12(10)19/h2-7H,8-9H2,1H3,(H,20,23)(H,21,22)
InChIKeyHGIGHNZOQPLTAS-UHFFFAOYSA-N
XLogP3.70
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.28
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-[(4-bromo-2-fluorophenyl)methylcarbamoyl]-4-methylphenoxy]acetic acid
CID 22093450
ethyl 2-[2-[(4-bromo-2-fluorophenyl)methylcarbamoyl]-5-fluorophenoxy]acetate
CID 69452500
2-(4-bromo-2-methylsulfanylphenyl)acetic acid
CID 90299181
2-bromo-N-[(2,4-difluorophenyl)methyl]-6-fluorobenzamide
CID 115678323
2-(5-bromo-2-ethylphenoxy)acetic acid
CID 151411352
2,5-dibromo-N-[(2,4-difluorophenyl)methyl]benzamide
CID 114372185
2-[(4-bromo-2-fluorophenyl)methylcarbamoylamino]-3-methylbutanoic acid
CID 43438676
2-[4-bromo-2-(hydroxymethyl)phenoxy]acetic acid
CID 894151
4-bromo-N-[(2,4-difluorophenyl)methyl]-2-hydroxybenzamide
CID 62045941
N-[(4-bromo-2-fluorophenyl)methyl]-3-hydroxypropanamide
CID 124707474
4-bromo-N-[(2-chloro-6-methoxyphenyl)methyl]-2-fluorobenzamide
CID 103292678
N-[(5-chloro-2-fluorophenyl)methyl]-2,6-dimethoxybenzamide
CID 110784391

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-bromo-2-fluorophenyl)methylcarbamoyl]-3-methylsulfanylphenoxy]acetic acid?
The IUPAC name of 2-[2-[(4-bromo-2-fluorophenyl)methylcarbamoyl]-3-methylsulfanylphenoxy]acetic acid (CID 150413757) is 2-[2-[(4-bromo-2-fluorophenyl)methylcarbamoyl]-3-methylsulfanylphenoxy]acetic acid.
What is the SMILES notation for 2-[2-[(4-bromo-2-fluorophenyl)methylcarbamoyl]-3-methylsulfanylphenoxy]acetic acid?
The canonical SMILES for 2-[2-[(4-bromo-2-fluorophenyl)methylcarbamoyl]-3-methylsulfanylphenoxy]acetic acid is CSc1cccc(OCC(=O)O)c1C(=O)NCc1ccc(Br)cc1F.
What is the InChIKey of 2-[2-[(4-bromo-2-fluorophenyl)methylcarbamoyl]-3-methylsulfanylphenoxy]acetic acid?
The InChIKey is HGIGHNZOQPLTAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrFNO4S/c1-25-14-4-2-3-13(24-9-15(21)22)16(14)17(23)20-8-10-5-6-11(18)7-12(10)19/h2-7H,8-9H2,1H3,(H,20,23)(H,21,22).
What are the key properties of 2-[2-[(4-bromo-2-fluorophenyl)methylcarbamoyl]-3-methylsulfanylphenoxy]acetic acid?
2-[2-[(4-bromo-2-fluorophenyl)methylcarbamoyl]-3-methylsulfanylphenoxy]acetic acid has a molecular weight of 428.28 g/mol, XLogP of 3.70, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4-bromo-2-fluorophenyl)methylcarbamoyl]-3-methylsulfanylphenoxy]acetic acid is sourced from PubChem (CID 150413757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).