[2-oxo-2-(prop-2-ynylamino)ethyl] 2-methylsulfanylbenzoate

C13H13NO3S — CID 8841118

IUPAC[2-oxo-2-(prop-2-ynylamino)ethyl] 2-methylsulfanylbenzoate
SMILESC#CCNC(=O)COC(=O)c1ccccc1SC
InChIInChI=1S/C13H13NO3S/c1-3-8-14-12(15)9-17-13(16)10-6-4-5-7-11(10)18-2/h1,4-7H,8-9H2,2H3,(H,14,15)
InChIKeyWCCMOHQRVDCDRZ-UHFFFAOYSA-N
MW263.32 g/mol
LogP1.31
Rot. Bonds5

About [2-oxo-2-(prop-2-ynylamino)ethyl] 2-methylsulfanylbenzoate

[2-oxo-2-(prop-2-ynylamino)ethyl] 2-methylsulfanylbenzoate (PubChem CID 8841118) has the molecular formula C13H13NO3S and a molecular weight of 263.32 g/mol. Its IUPAC name is [2-oxo-2-(prop-2-ynylamino)ethyl] 2-methylsulfanylbenzoate.

Molecular Properties

Compound Name[2-oxo-2-(prop-2-ynylamino)ethyl] 2-methylsulfanylbenzoate
PubChem CID8841118
Molecular FormulaC13H13NO3S
Molecular Weight263.32 g/mol
Exact Mass263.06
IUPAC Name[2-oxo-2-(prop-2-ynylamino)ethyl] 2-methylsulfanylbenzoate
SMILESC#CCNC(=O)COC(=O)c1ccccc1SC
InChIInChI=1S/C13H13NO3S/c1-3-8-14-12(15)9-17-13(16)10-6-4-5-7-11(10)18-2/h1,4-7H,8-9H2,2H3,(H,14,15)
InChIKeyWCCMOHQRVDCDRZ-UHFFFAOYSA-N
XLogP1.31
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.32
LogP ≤ 51.31
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-[(2-amino-2-oxoethyl)amino]-2-oxoethyl] 2-methylsulfanylbenzoate
CID 8841258
[2-oxo-2-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]ethyl] 2-methylsulfanylbenzoate
CID 8841267
[2-oxo-2-(prop-2-ynylamino)ethyl] 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylbenzoate
CID 8665688
[2-(ethylcarbamoylamino)-2-oxoethyl] 2-methylsulfanylbenzoate
CID 2540064
[2-[(4-methoxy-4-oxobutyl)amino]-2-oxoethyl] 2-methylsulfanylbenzoate
CID 8841100
[2-(ethoxycarbonylamino)-2-oxoethyl] 2-methylsulfanylbenzoate
CID 2540036
[2-(2-methylbutan-2-ylamino)-2-oxoethyl] 2-methylsulfanylbenzoate
CID 8841416
[2-[[(1S)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl] 2-methylsulfanylbenzoate
CID 8526313
[2-(4-methoxyanilino)-2-oxoethyl] 2-methylsulfanylbenzoate
CID 2540210
[2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 2-methylsulfanylbenzoate
CID 16543862
[2-[[(2R)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 2-methylsulfanylbenzoate
CID 8841113
bis[2-oxo-2-(prop-2-ynylamino)ethyl] pyridine-2,6-dicarboxylate
CID 9076352

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(prop-2-ynylamino)ethyl] 2-methylsulfanylbenzoate?
The IUPAC name of [2-oxo-2-(prop-2-ynylamino)ethyl] 2-methylsulfanylbenzoate (CID 8841118) is [2-oxo-2-(prop-2-ynylamino)ethyl] 2-methylsulfanylbenzoate.
What is the SMILES notation for [2-oxo-2-(prop-2-ynylamino)ethyl] 2-methylsulfanylbenzoate?
The canonical SMILES for [2-oxo-2-(prop-2-ynylamino)ethyl] 2-methylsulfanylbenzoate is C#CCNC(=O)COC(=O)c1ccccc1SC.
What is the InChIKey of [2-oxo-2-(prop-2-ynylamino)ethyl] 2-methylsulfanylbenzoate?
The InChIKey is WCCMOHQRVDCDRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO3S/c1-3-8-14-12(15)9-17-13(16)10-6-4-5-7-11(10)18-2/h1,4-7H,8-9H2,2H3,(H,14,15).
What are the key properties of [2-oxo-2-(prop-2-ynylamino)ethyl] 2-methylsulfanylbenzoate?
[2-oxo-2-(prop-2-ynylamino)ethyl] 2-methylsulfanylbenzoate has a molecular weight of 263.32 g/mol, XLogP of 1.31, 5 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-methylsulfanylbenzoate is sourced from PubChem (CID 8841118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).