3,5-dibromo-2-(3-methylsulfanylpropanoylamino)benzoic acid

C11H11Br2NO3S — CID 55176918

IUPAC3,5-dibromo-2-(3-methylsulfanylpropanoylamino)benzoic acid
SMILESCSCCC(=O)Nc1c(Br)cc(Br)cc1C(=O)O
InChIInChI=1S/C11H11Br2NO3S/c1-18-3-2-9(15)14-10-7(11(16)17)4-6(12)5-8(10)13/h4-5H,2-3H2,1H3,(H,14,15)(H,16,17)
InChIKeyOCOGXVMTZUQGEZ-UHFFFAOYSA-N
MW397.09 g/mol
LogP3.60
Rot. Bonds5

About 3,5-dibromo-2-(3-methylsulfanylpropanoylamino)benzoic acid

3,5-dibromo-2-(3-methylsulfanylpropanoylamino)benzoic acid (PubChem CID 55176918) has the molecular formula C11H11Br2NO3S and a molecular weight of 397.09 g/mol. Its IUPAC name is 3,5-dibromo-2-(3-methylsulfanylpropanoylamino)benzoic acid.

Molecular Properties

Compound Name3,5-dibromo-2-(3-methylsulfanylpropanoylamino)benzoic acid
PubChem CID55176918
Molecular FormulaC11H11Br2NO3S
Molecular Weight397.09 g/mol
Exact Mass394.88
IUPAC Name3,5-dibromo-2-(3-methylsulfanylpropanoylamino)benzoic acid
SMILESCSCCC(=O)Nc1c(Br)cc(Br)cc1C(=O)O
InChIInChI=1S/C11H11Br2NO3S/c1-18-3-2-9(15)14-10-7(11(16)17)4-6(12)5-8(10)13/h4-5H,2-3H2,1H3,(H,14,15)(H,16,17)
InChIKeyOCOGXVMTZUQGEZ-UHFFFAOYSA-N
XLogP3.60
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.09
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3,5-dibromo-2-[4-(methylamino)butanoylamino]benzoic acid
CID 63112292
2-[(4-amino-3-methylbutanoyl)amino]-3,5-dibromobenzoic acid
CID 81080755
3,5-dibromo-2-[(2-methyl-3-methylsulfanylpropyl)carbamoylamino]benzoic acid
CID 63958629
3,5-dibromo-2-[[methyl-[2-(methylamino)-2-oxoethyl]carbamoyl]amino]benzoic acid
CID 63112276
3-bromo-2-(butanoylamino)-5-methylbenzoic acid
CID 47069657
N-(4-bromophenyl)-3-methylsulfanylpropanamide
CID 43082407
3,5-dibromo-2-[[2-(ethylamino)-2-oxoethyl]carbamoylamino]benzoic acid
CID 63112309
3,5-dibromo-2-(dimethylaminocarbamoylamino)benzoic acid
CID 83019246
2-[(3-amino-2-methylpropanoyl)amino]-3,5-dibromobenzoic acid
CID 63112369
2-[[2-(1-aminocyclopentyl)acetyl]amino]-3,5-dibromobenzoic acid
CID 64676657
3,5-dibromo-2-(1,2,2-tricyanoethenylamino)benzoic acid
CID 168610511
2-(acetylcarbamothioylamino)-3,5-dibromobenzoic acid
CID 3259914

Frequently Asked Questions

What is the IUPAC name of 3,5-dibromo-2-(3-methylsulfanylpropanoylamino)benzoic acid?
The IUPAC name of 3,5-dibromo-2-(3-methylsulfanylpropanoylamino)benzoic acid (CID 55176918) is 3,5-dibromo-2-(3-methylsulfanylpropanoylamino)benzoic acid.
What is the SMILES notation for 3,5-dibromo-2-(3-methylsulfanylpropanoylamino)benzoic acid?
The canonical SMILES for 3,5-dibromo-2-(3-methylsulfanylpropanoylamino)benzoic acid is CSCCC(=O)Nc1c(Br)cc(Br)cc1C(=O)O.
What is the InChIKey of 3,5-dibromo-2-(3-methylsulfanylpropanoylamino)benzoic acid?
The InChIKey is OCOGXVMTZUQGEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11Br2NO3S/c1-18-3-2-9(15)14-10-7(11(16)17)4-6(12)5-8(10)13/h4-5H,2-3H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 3,5-dibromo-2-(3-methylsulfanylpropanoylamino)benzoic acid?
3,5-dibromo-2-(3-methylsulfanylpropanoylamino)benzoic acid has a molecular weight of 397.09 g/mol, XLogP of 3.60, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dibromo-2-(3-methylsulfanylpropanoylamino)benzoic acid is sourced from PubChem (CID 55176918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).