ethyl 2-[[2-(4-bromo-2-methylphenyl)sulfanylacetyl]amino]acetate

C13H16BrNO3S — CID 47257649

IUPACethyl 2-[[2-(4-bromo-2-methylphenyl)sulfanylacetyl]amino]acetate
SMILESCCOC(=O)CNC(=O)CSc1ccc(Br)cc1C
InChIInChI=1S/C13H16BrNO3S/c1-3-18-13(17)7-15-12(16)8-19-11-5-4-10(14)6-9(11)2/h4-6H,3,7-8H2,1-2H3,(H,15,16)
InChIKeyKKIPZNGHMVXMOH-UHFFFAOYSA-N
MW346.25 g/mol
LogP2.53
Rot. Bonds6

About ethyl 2-[[2-(4-bromo-2-methylphenyl)sulfanylacetyl]amino]acetate

ethyl 2-[[2-(4-bromo-2-methylphenyl)sulfanylacetyl]amino]acetate (PubChem CID 47257649) has the molecular formula C13H16BrNO3S and a molecular weight of 346.25 g/mol. Its IUPAC name is ethyl 2-[[2-(4-bromo-2-methylphenyl)sulfanylacetyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[2-(4-bromo-2-methylphenyl)sulfanylacetyl]amino]acetate
PubChem CID47257649
Molecular FormulaC13H16BrNO3S
Molecular Weight346.25 g/mol
Exact Mass345.00
IUPAC Nameethyl 2-[[2-(4-bromo-2-methylphenyl)sulfanylacetyl]amino]acetate
SMILESCCOC(=O)CNC(=O)CSc1ccc(Br)cc1C
InChIInChI=1S/C13H16BrNO3S/c1-3-18-13(17)7-15-12(16)8-19-11-5-4-10(14)6-9(11)2/h4-6H,3,7-8H2,1-2H3,(H,15,16)
InChIKeyKKIPZNGHMVXMOH-UHFFFAOYSA-N
XLogP2.53
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.25
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-bromo-2-methylphenyl)sulfanyl-N-(2-methylprop-2-enyl)acetamide
CID 114618268
3-[[2-(4-bromo-2-methylphenyl)sulfanylacetyl]amino]-2-hydroxy-2-methylpropanoic acid
CID 66172149
[2-oxo-2-[[2-oxo-2-(propylamino)ethyl]amino]ethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate
CID 9339016
ethyl 4-[2-(4-bromo-2-methylphenyl)sulfanylacetyl]piperazine-1-carboxylate
CID 55348247
[2-(methylamino)-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate
CID 8705420
ethyl 2-[(4-bromo-2-methylbenzoyl)amino]acetate
CID 47257656
5-[[2-(4-bromo-2-methylphenyl)sulfanylacetyl]amino]pentanoic acid
CID 62031936
2-(4-bromo-2-methylphenyl)sulfanyl-N-[[1-(2-hydroxyethyl)cyclopropyl]methyl]acetamide
CID 114751104
[2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate
CID 34301713
ethyl 2-[(5-bromo-2-methylbenzoyl)amino]acetate
CID 65307374
2-(4-bromo-2-methylphenyl)sulfanyl-N-(2-methylphenyl)acetamide
CID 9342244
2-(4-amino-2-methylphenyl)sulfanyl-N-(4-bromo-2-methylphenyl)acetamide
CID 43303062

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-(4-bromo-2-methylphenyl)sulfanylacetyl]amino]acetate?
The IUPAC name of ethyl 2-[[2-(4-bromo-2-methylphenyl)sulfanylacetyl]amino]acetate (CID 47257649) is ethyl 2-[[2-(4-bromo-2-methylphenyl)sulfanylacetyl]amino]acetate.
What is the SMILES notation for ethyl 2-[[2-(4-bromo-2-methylphenyl)sulfanylacetyl]amino]acetate?
The canonical SMILES for ethyl 2-[[2-(4-bromo-2-methylphenyl)sulfanylacetyl]amino]acetate is CCOC(=O)CNC(=O)CSc1ccc(Br)cc1C.
What is the InChIKey of ethyl 2-[[2-(4-bromo-2-methylphenyl)sulfanylacetyl]amino]acetate?
The InChIKey is KKIPZNGHMVXMOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO3S/c1-3-18-13(17)7-15-12(16)8-19-11-5-4-10(14)6-9(11)2/h4-6H,3,7-8H2,1-2H3,(H,15,16).
What are the key properties of ethyl 2-[[2-(4-bromo-2-methylphenyl)sulfanylacetyl]amino]acetate?
ethyl 2-[[2-(4-bromo-2-methylphenyl)sulfanylacetyl]amino]acetate has a molecular weight of 346.25 g/mol, XLogP of 2.53, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-(4-bromo-2-methylphenyl)sulfanylacetyl]amino]acetate is sourced from PubChem (CID 47257649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).