methyl 2-(3-bromo-2,6-dimethyl-N-(2-propanoylsulfanylacetyl)anilino)acetate

C16H20BrNO4S — CID 20553099

IUPACmethyl 2-(3-bromo-2,6-dimethyl-N-(2-propanoylsulfanylacetyl)anilino)acetate
SMILESCCC(=O)SCC(=O)N(CC(=O)OC)c1c(C)ccc(Br)c1C
InChIInChI=1S/C16H20BrNO4S/c1-5-15(21)23-9-13(19)18(8-14(20)22-4)16-10(2)6-7-12(17)11(16)3/h6-7H,5,8-9H2,1-4H3
InChIKeyRCEOTUDFQARLNW-UHFFFAOYSA-N
MW402.31 g/mol
LogP3.24
Rot. Bonds6

About methyl 2-(3-bromo-2,6-dimethyl-N-(2-propanoylsulfanylacetyl)anilino)acetate

methyl 2-(3-bromo-2,6-dimethyl-N-(2-propanoylsulfanylacetyl)anilino)acetate (PubChem CID 20553099) has the molecular formula C16H20BrNO4S and a molecular weight of 402.31 g/mol. Its IUPAC name is methyl 2-(3-bromo-2,6-dimethyl-N-(2-propanoylsulfanylacetyl)anilino)acetate.

Molecular Properties

Compound Namemethyl 2-(3-bromo-2,6-dimethyl-N-(2-propanoylsulfanylacetyl)anilino)acetate
PubChem CID20553099
Molecular FormulaC16H20BrNO4S
Molecular Weight402.31 g/mol
Exact Mass401.03
IUPAC Namemethyl 2-(3-bromo-2,6-dimethyl-N-(2-propanoylsulfanylacetyl)anilino)acetate
SMILESCCC(=O)SCC(=O)N(CC(=O)OC)c1c(C)ccc(Br)c1C
InChIInChI=1S/C16H20BrNO4S/c1-5-15(21)23-9-13(19)18(8-14(20)22-4)16-10(2)6-7-12(17)11(16)3/h6-7H,5,8-9H2,1-4H3
InChIKeyRCEOTUDFQARLNW-UHFFFAOYSA-N
XLogP3.24
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.31
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 2-(3-bromo-2,6-dimethyl-N-(2-propanoylsulfanylacetyl)anilino)acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-bromo-2,6-dimethyl-N-(2-propanoylsulfanylacetyl)anilino)acetate?
The IUPAC name of methyl 2-(3-bromo-2,6-dimethyl-N-(2-propanoylsulfanylacetyl)anilino)acetate (CID 20553099) is methyl 2-(3-bromo-2,6-dimethyl-N-(2-propanoylsulfanylacetyl)anilino)acetate.
What is the SMILES notation for methyl 2-(3-bromo-2,6-dimethyl-N-(2-propanoylsulfanylacetyl)anilino)acetate?
The canonical SMILES for methyl 2-(3-bromo-2,6-dimethyl-N-(2-propanoylsulfanylacetyl)anilino)acetate is CCC(=O)SCC(=O)N(CC(=O)OC)c1c(C)ccc(Br)c1C.
What is the InChIKey of methyl 2-(3-bromo-2,6-dimethyl-N-(2-propanoylsulfanylacetyl)anilino)acetate?
The InChIKey is RCEOTUDFQARLNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrNO4S/c1-5-15(21)23-9-13(19)18(8-14(20)22-4)16-10(2)6-7-12(17)11(16)3/h6-7H,5,8-9H2,1-4H3.
What are the key properties of methyl 2-(3-bromo-2,6-dimethyl-N-(2-propanoylsulfanylacetyl)anilino)acetate?
methyl 2-(3-bromo-2,6-dimethyl-N-(2-propanoylsulfanylacetyl)anilino)acetate has a molecular weight of 402.31 g/mol, XLogP of 3.24, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-bromo-2,6-dimethyl-N-(2-propanoylsulfanylacetyl)anilino)acetate is sourced from PubChem (CID 20553099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).