[2-oxo-2-(prop-2-ynylamino)ethyl] 2-(4-bromophenyl)sulfanylacetate

C13H12BrNO3S — CID 8841514

IUPAC[2-oxo-2-(prop-2-ynylamino)ethyl] 2-(4-bromophenyl)sulfanylacetate
SMILESC#CCNC(=O)COC(=O)CSc1ccc(Br)cc1
InChIInChI=1S/C13H12BrNO3S/c1-2-7-15-12(16)8-18-13(17)9-19-11-5-3-10(14)4-6-11/h1,3-6H,7-9H2,(H,15,16)
InChIKeyNROCSSARIXDCHH-UHFFFAOYSA-N
MW342.21 g/mol
LogP1.83
Rot. Bonds6

About [2-oxo-2-(prop-2-ynylamino)ethyl] 2-(4-bromophenyl)sulfanylacetate

[2-oxo-2-(prop-2-ynylamino)ethyl] 2-(4-bromophenyl)sulfanylacetate (PubChem CID 8841514) has the molecular formula C13H12BrNO3S and a molecular weight of 342.21 g/mol. Its IUPAC name is [2-oxo-2-(prop-2-ynylamino)ethyl] 2-(4-bromophenyl)sulfanylacetate.

Molecular Properties

Compound Name[2-oxo-2-(prop-2-ynylamino)ethyl] 2-(4-bromophenyl)sulfanylacetate
PubChem CID8841514
Molecular FormulaC13H12BrNO3S
Molecular Weight342.21 g/mol
Exact Mass340.97
IUPAC Name[2-oxo-2-(prop-2-ynylamino)ethyl] 2-(4-bromophenyl)sulfanylacetate
SMILESC#CCNC(=O)COC(=O)CSc1ccc(Br)cc1
InChIInChI=1S/C13H12BrNO3S/c1-2-7-15-12(16)8-18-13(17)9-19-11-5-3-10(14)4-6-11/h1,3-6H,7-9H2,(H,15,16)
InChIKeyNROCSSARIXDCHH-UHFFFAOYSA-N
XLogP1.83
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.21
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(4-bromophenyl)sulfanyl-N-prop-2-ynylacetamide
CID 26570912
[2-oxo-2-(prop-2-ynylamino)ethyl] 2-(4-bromophenyl)acetate
CID 9342541
[2-(benzylamino)-2-oxoethyl] 2-(4-bromophenyl)sulfanylacetate
CID 7903282
[2-oxo-2-(prop-2-ynylamino)ethyl] 3-phenylsulfanylpropanoate
CID 9491705
ethane;methyl 2-(4-bromophenyl)sulfanylacetate
CID 143770591
[2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 2-(4-bromophenyl)sulfanylacetate
CID 7903177
[2-oxo-2-(prop-2-ynylamino)ethyl] 3-[(4-bromophenyl)sulfonylamino]propanoate
CID 9071100
[2-(3-cyanoanilino)-2-oxoethyl] 2-(4-bromophenyl)sulfanylacetate
CID 8526637
2-phenylsulfanyl-N-prop-2-ynylacetamide
CID 78792428
[2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-(4-bromophenyl)sulfanylacetate
CID 11918533
[2-oxo-2-(prop-2-ynylamino)ethyl] (2S)-2-[(4-bromobenzoyl)amino]propanoate
CID 8880507
[2-(2,4-difluoroanilino)-2-oxoethyl] 2-(4-bromophenyl)sulfanylacetate
CID 29219382

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(prop-2-ynylamino)ethyl] 2-(4-bromophenyl)sulfanylacetate?
The IUPAC name of [2-oxo-2-(prop-2-ynylamino)ethyl] 2-(4-bromophenyl)sulfanylacetate (CID 8841514) is [2-oxo-2-(prop-2-ynylamino)ethyl] 2-(4-bromophenyl)sulfanylacetate.
What is the SMILES notation for [2-oxo-2-(prop-2-ynylamino)ethyl] 2-(4-bromophenyl)sulfanylacetate?
The canonical SMILES for [2-oxo-2-(prop-2-ynylamino)ethyl] 2-(4-bromophenyl)sulfanylacetate is C#CCNC(=O)COC(=O)CSc1ccc(Br)cc1.
What is the InChIKey of [2-oxo-2-(prop-2-ynylamino)ethyl] 2-(4-bromophenyl)sulfanylacetate?
The InChIKey is NROCSSARIXDCHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrNO3S/c1-2-7-15-12(16)8-18-13(17)9-19-11-5-3-10(14)4-6-11/h1,3-6H,7-9H2,(H,15,16).
What are the key properties of [2-oxo-2-(prop-2-ynylamino)ethyl] 2-(4-bromophenyl)sulfanylacetate?
[2-oxo-2-(prop-2-ynylamino)ethyl] 2-(4-bromophenyl)sulfanylacetate has a molecular weight of 342.21 g/mol, XLogP of 1.83, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(prop-2-ynylamino)ethyl] 2-(4-bromophenyl)sulfanylacetate is sourced from PubChem (CID 8841514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).