[2-oxo-2-(propan-2-ylamino)ethyl] 2-(4-bromophenyl)sulfanylacetate

C13H16BrNO3S — CID 7903189

IUPAC[2-oxo-2-(propan-2-ylamino)ethyl] 2-(4-bromophenyl)sulfanylacetate
SMILESCC(C)NC(=O)COC(=O)CSc1ccc(Br)cc1
InChIInChI=1S/C13H16BrNO3S/c1-9(2)15-12(16)7-18-13(17)8-19-11-5-3-10(14)4-6-11/h3-6,9H,7-8H2,1-2H3,(H,15,16)
InChIKeyWYZQHAQCQMDUHJ-UHFFFAOYSA-N
MW346.25 g/mol
LogP2.61
Rot. Bonds6

About [2-oxo-2-(propan-2-ylamino)ethyl] 2-(4-bromophenyl)sulfanylacetate

[2-oxo-2-(propan-2-ylamino)ethyl] 2-(4-bromophenyl)sulfanylacetate (PubChem CID 7903189) has the molecular formula C13H16BrNO3S and a molecular weight of 346.25 g/mol. Its IUPAC name is [2-oxo-2-(propan-2-ylamino)ethyl] 2-(4-bromophenyl)sulfanylacetate.

Molecular Properties

Compound Name[2-oxo-2-(propan-2-ylamino)ethyl] 2-(4-bromophenyl)sulfanylacetate
PubChem CID7903189
Molecular FormulaC13H16BrNO3S
Molecular Weight346.25 g/mol
Exact Mass345.00
IUPAC Name[2-oxo-2-(propan-2-ylamino)ethyl] 2-(4-bromophenyl)sulfanylacetate
SMILESCC(C)NC(=O)COC(=O)CSc1ccc(Br)cc1
InChIInChI=1S/C13H16BrNO3S/c1-9(2)15-12(16)7-18-13(17)8-19-11-5-3-10(14)4-6-11/h3-6,9H,7-8H2,1-2H3,(H,15,16)
InChIKeyWYZQHAQCQMDUHJ-UHFFFAOYSA-N
XLogP2.61
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 ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(propan-2-ylamino)ethyl] 2-(4-bromophenyl)sulfanylacetate?
The IUPAC name of [2-oxo-2-(propan-2-ylamino)ethyl] 2-(4-bromophenyl)sulfanylacetate (CID 7903189) is [2-oxo-2-(propan-2-ylamino)ethyl] 2-(4-bromophenyl)sulfanylacetate.
What is the SMILES notation for [2-oxo-2-(propan-2-ylamino)ethyl] 2-(4-bromophenyl)sulfanylacetate?
The canonical SMILES for [2-oxo-2-(propan-2-ylamino)ethyl] 2-(4-bromophenyl)sulfanylacetate is CC(C)NC(=O)COC(=O)CSc1ccc(Br)cc1.
What is the InChIKey of [2-oxo-2-(propan-2-ylamino)ethyl] 2-(4-bromophenyl)sulfanylacetate?
The InChIKey is WYZQHAQCQMDUHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO3S/c1-9(2)15-12(16)7-18-13(17)8-19-11-5-3-10(14)4-6-11/h3-6,9H,7-8H2,1-2H3,(H,15,16).
What are the key properties of [2-oxo-2-(propan-2-ylamino)ethyl] 2-(4-bromophenyl)sulfanylacetate?
[2-oxo-2-(propan-2-ylamino)ethyl] 2-(4-bromophenyl)sulfanylacetate has a molecular weight of 346.25 g/mol, XLogP of 2.61, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(propan-2-ylamino)ethyl] 2-(4-bromophenyl)sulfanylacetate is sourced from PubChem (CID 7903189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).