2-[[2-(4-bromophenyl)sulfanylacetyl]amino]-4,5-dimethoxybenzoic acid

C17H16BrNO5S — CID 24991816

IUPAC2-[[2-(4-bromophenyl)sulfanylacetyl]amino]-4,5-dimethoxybenzoic acid
SMILESCOc1cc(NC(=O)CSc2ccc(Br)cc2)c(C(=O)O)cc1OC
InChIInChI=1S/C17H16BrNO5S/c1-23-14-7-12(17(21)22)13(8-15(14)24-2)19-16(20)9-25-11-5-3-10(18)4-6-11/h3-8H,9H2,1-2H3,(H,19,20)(H,21,22)
InChIKeyOEWSIQLKRDYLCB-UHFFFAOYSA-N
MW426.29 g/mol
LogP3.90
Rot. Bonds7

About 2-[[2-(4-bromophenyl)sulfanylacetyl]amino]-4,5-dimethoxybenzoic acid

2-[[2-(4-bromophenyl)sulfanylacetyl]amino]-4,5-dimethoxybenzoic acid (PubChem CID 24991816) has the molecular formula C17H16BrNO5S and a molecular weight of 426.29 g/mol. Its IUPAC name is 2-[[2-(4-bromophenyl)sulfanylacetyl]amino]-4,5-dimethoxybenzoic acid.

Molecular Properties

Compound Name2-[[2-(4-bromophenyl)sulfanylacetyl]amino]-4,5-dimethoxybenzoic acid
PubChem CID24991816
Molecular FormulaC17H16BrNO5S
Molecular Weight426.29 g/mol
Exact Mass424.99
IUPAC Name2-[[2-(4-bromophenyl)sulfanylacetyl]amino]-4,5-dimethoxybenzoic acid
SMILESCOc1cc(NC(=O)CSc2ccc(Br)cc2)c(C(=O)O)cc1OC
InChIInChI=1S/C17H16BrNO5S/c1-23-14-7-12(17(21)22)13(8-15(14)24-2)19-16(20)9-25-11-5-3-10(18)4-6-11/h3-8H,9H2,1-2H3,(H,19,20)(H,21,22)
InChIKeyOEWSIQLKRDYLCB-UHFFFAOYSA-N
XLogP3.90
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.29
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[[2-(4-bromophenyl)sulfanylacetyl]amino]-4,5-dimethoxybenzoic acid with MolForge

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Related Compounds

N-[4,5-dimethoxy-2-(pyrrolidine-1-carbonyl)phenyl]-2-(4-fluorophenyl)sulfanylacetamide
CID 55640010
2-(4-bromophenyl)sulfanyl-N-(4-ethoxy-3-methoxyphenyl)acetamide
CID 9102401
N-(2-acetylphenyl)-2-(4-bromophenyl)sulfanylacetamide
CID 2561582
N-(5-bromo-2-methoxyphenyl)-2-(3,4-difluorophenyl)sulfanylacetamide
CID 55905900
N-(2,5-dimethoxyphenyl)-2-(4-methoxyphenyl)sulfanylacetamide
CID 8907113
2-[[4-[2-(5-chloro-2,4-dimethoxyanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid
CID 22785294
5-bromo-2-[[2-(4-chlorophenyl)sulfanylacetyl]carbamothioylamino]benzoic acid
CID 4513974
2-(4-aminobutanoylamino)-4,5-dimethoxybenzoic acid
CID 61157131
2-[[2-[[4-ethyl-5-(4-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5-dimethoxybenzoic acid
CID 3177875
2-(4-bromophenyl)sulfanyl-N-(4-fluoro-2-methylphenyl)acetamide
CID 7924484
5-[[2-(4-bromophenyl)sulfanylacetyl]amino]-1-methylpyrazole-3-carboxylic acid
CID 118322164
2-[[2-[(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]-4,5-dimethoxybenzoic acid
CID 135538797

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-bromophenyl)sulfanylacetyl]amino]-4,5-dimethoxybenzoic acid?
The IUPAC name of 2-[[2-(4-bromophenyl)sulfanylacetyl]amino]-4,5-dimethoxybenzoic acid (CID 24991816) is 2-[[2-(4-bromophenyl)sulfanylacetyl]amino]-4,5-dimethoxybenzoic acid.
What is the SMILES notation for 2-[[2-(4-bromophenyl)sulfanylacetyl]amino]-4,5-dimethoxybenzoic acid?
The canonical SMILES for 2-[[2-(4-bromophenyl)sulfanylacetyl]amino]-4,5-dimethoxybenzoic acid is COc1cc(NC(=O)CSc2ccc(Br)cc2)c(C(=O)O)cc1OC.
What is the InChIKey of 2-[[2-(4-bromophenyl)sulfanylacetyl]amino]-4,5-dimethoxybenzoic acid?
The InChIKey is OEWSIQLKRDYLCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrNO5S/c1-23-14-7-12(17(21)22)13(8-15(14)24-2)19-16(20)9-25-11-5-3-10(18)4-6-11/h3-8H,9H2,1-2H3,(H,19,20)(H,21,22).
What are the key properties of 2-[[2-(4-bromophenyl)sulfanylacetyl]amino]-4,5-dimethoxybenzoic acid?
2-[[2-(4-bromophenyl)sulfanylacetyl]amino]-4,5-dimethoxybenzoic acid has a molecular weight of 426.29 g/mol, XLogP of 3.90, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-bromophenyl)sulfanylacetyl]amino]-4,5-dimethoxybenzoic acid is sourced from PubChem (CID 24991816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).