methyl 3-[2-(4-bromoanilino)-2-oxoethyl]sulfanylpropanoate

C12H14BrNO3S — CID 8766355

IUPACmethyl 3-[2-(4-bromoanilino)-2-oxoethyl]sulfanylpropanoate
SMILESCOC(=O)CCSCC(=O)Nc1ccc(Br)cc1
InChIInChI=1S/C12H14BrNO3S/c1-17-12(16)6-7-18-8-11(15)14-10-4-2-9(13)3-5-10/h2-5H,6-8H2,1H3,(H,14,15)
InChIKeyMVILGBZVAQFJEB-UHFFFAOYSA-N
MW332.22 g/mol
LogP2.68
Rot. Bonds6

About methyl 3-[2-(4-bromoanilino)-2-oxoethyl]sulfanylpropanoate

methyl 3-[2-(4-bromoanilino)-2-oxoethyl]sulfanylpropanoate (PubChem CID 8766355) has the molecular formula C12H14BrNO3S and a molecular weight of 332.22 g/mol. Its IUPAC name is methyl 3-[2-(4-bromoanilino)-2-oxoethyl]sulfanylpropanoate.

Molecular Properties

Compound Namemethyl 3-[2-(4-bromoanilino)-2-oxoethyl]sulfanylpropanoate
PubChem CID8766355
Molecular FormulaC12H14BrNO3S
Molecular Weight332.22 g/mol
Exact Mass330.99
IUPAC Namemethyl 3-[2-(4-bromoanilino)-2-oxoethyl]sulfanylpropanoate
SMILESCOC(=O)CCSCC(=O)Nc1ccc(Br)cc1
InChIInChI=1S/C12H14BrNO3S/c1-17-12(16)6-7-18-8-11(15)14-10-4-2-9(13)3-5-10/h2-5H,6-8H2,1H3,(H,14,15)
InChIKeyMVILGBZVAQFJEB-UHFFFAOYSA-N
XLogP2.68
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.22
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze methyl 3-[2-(4-bromoanilino)-2-oxoethyl]sulfanylpropanoate 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

methyl 3-[2-(4-tert-butylanilino)-2-oxoethyl]sulfanylpropanoate
CID 8785372
methyl 3-[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl]sulfanylpropanoate
CID 9344458
methyl 3-[2-(3,5-dimethylanilino)-2-oxoethyl]sulfanylpropanoate
CID 8785465
2-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-N-(4-bromophenyl)acetamide
CID 3567894
methyl 3-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanylpropanoate
CID 8785388
methyl 3-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylpropanoate
CID 8785432
N-(4-acetylphenyl)-2-[2-(4-bromoanilino)-2-oxoethyl]sulfanylacetamide
CID 5085970
methyl 3-[2-(2,6-dichloroanilino)-2-oxoethyl]sulfanylpropanoate
CID 8785569
3-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-N-(1-propan-2-ylpyrazol-4-yl)propanamide
CID 86883901
2-(2-amino-2-methylpropyl)sulfanyl-N-(4-bromophenyl)acetamide
CID 66230911
N-(4-bromophenyl)-3-methylsulfanylpropanamide
CID 43082407
N-(4-bromophenyl)-2-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]acetamide
CID 8965927

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-(4-bromoanilino)-2-oxoethyl]sulfanylpropanoate?
The IUPAC name of methyl 3-[2-(4-bromoanilino)-2-oxoethyl]sulfanylpropanoate (CID 8766355) is methyl 3-[2-(4-bromoanilino)-2-oxoethyl]sulfanylpropanoate.
What is the SMILES notation for methyl 3-[2-(4-bromoanilino)-2-oxoethyl]sulfanylpropanoate?
The canonical SMILES for methyl 3-[2-(4-bromoanilino)-2-oxoethyl]sulfanylpropanoate is COC(=O)CCSCC(=O)Nc1ccc(Br)cc1.
What is the InChIKey of methyl 3-[2-(4-bromoanilino)-2-oxoethyl]sulfanylpropanoate?
The InChIKey is MVILGBZVAQFJEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO3S/c1-17-12(16)6-7-18-8-11(15)14-10-4-2-9(13)3-5-10/h2-5H,6-8H2,1H3,(H,14,15).
What are the key properties of methyl 3-[2-(4-bromoanilino)-2-oxoethyl]sulfanylpropanoate?
methyl 3-[2-(4-bromoanilino)-2-oxoethyl]sulfanylpropanoate has a molecular weight of 332.22 g/mol, XLogP of 2.68, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-(4-bromoanilino)-2-oxoethyl]sulfanylpropanoate is sourced from PubChem (CID 8766355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).