[1-oxo-1-(prop-2-enylamino)propan-2-yl] 3-(thiophen-2-ylsulfonylamino)propanoate

C13H18N2O5S2 — CID 46646799

IUPAC[1-oxo-1-(prop-2-enylamino)propan-2-yl] 3-(thiophen-2-ylsulfonylamino)propanoate
SMILESC=CCNC(=O)C(C)OC(=O)CCNS(=O)(=O)c1cccs1
InChIInChI=1S/C13H18N2O5S2/c1-3-7-14-13(17)10(2)20-11(16)6-8-15-22(18,19)12-5-4-9-21-12/h3-5,9-10,15H,1,6-8H2,2H3,(H,14,17)
InChIKeyOVYRWMPIFJPBHH-UHFFFAOYSA-N
MW346.43 g/mol
LogP0.65
Rot. Bonds9

About [1-oxo-1-(prop-2-enylamino)propan-2-yl] 3-(thiophen-2-ylsulfonylamino)propanoate

[1-oxo-1-(prop-2-enylamino)propan-2-yl] 3-(thiophen-2-ylsulfonylamino)propanoate (PubChem CID 46646799) has the molecular formula C13H18N2O5S2 and a molecular weight of 346.43 g/mol. Its IUPAC name is [1-oxo-1-(prop-2-enylamino)propan-2-yl] 3-(thiophen-2-ylsulfonylamino)propanoate.

Molecular Properties

Compound Name[1-oxo-1-(prop-2-enylamino)propan-2-yl] 3-(thiophen-2-ylsulfonylamino)propanoate
PubChem CID46646799
Molecular FormulaC13H18N2O5S2
Molecular Weight346.43 g/mol
Exact Mass346.07
IUPAC Name[1-oxo-1-(prop-2-enylamino)propan-2-yl] 3-(thiophen-2-ylsulfonylamino)propanoate
SMILESC=CCNC(=O)C(C)OC(=O)CCNS(=O)(=O)c1cccs1
InChIInChI=1S/C13H18N2O5S2/c1-3-7-14-13(17)10(2)20-11(16)6-8-15-22(18,19)12-5-4-9-21-12/h3-5,9-10,15H,1,6-8H2,2H3,(H,14,17)
InChIKeyOVYRWMPIFJPBHH-UHFFFAOYSA-N
XLogP0.65
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 50.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[1-oxo-1-(4-phenoxyanilino)propan-2-yl] 3-(thiophen-2-ylsulfonylamino)propanoate
CID 55320597
[(2S)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 3-(thiophen-2-ylsulfonylamino)propanoate
CID 27456306
[(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] 3-(thiophen-2-ylsulfonylamino)propanoate
CID 7836890
[1-[cyclohexyl(methyl)amino]-1-oxopropan-2-yl] 3-(thiophen-2-ylsulfonylamino)propanoate
CID 24671323
[(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 2-[(3-bromophenyl)sulfonylamino]acetate
CID 8851677
[1-oxo-1-(prop-2-enylamino)propan-2-yl] 2-[(3-bromophenyl)sulfonylamino]acetate
CID 55419646
[1-[(2-cyano-3-methylbutan-2-yl)amino]-1-oxopropan-2-yl] 2-(thiophen-2-ylsulfonylamino)acetate
CID 46403872
methyl 6-(thiophen-2-ylsulfonylamino)hexanoate
CID 43404961
N-[2-[methyl(propan-2-yl)amino]ethyl]thiophene-2-sulfonamide
CID 75511278
3-(thiophen-2-ylsulfonylamino)propanoate
CID 3420084
[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 3-(thiophen-2-ylsulfonylamino)propanoate
CID 7837000
[2-oxo-2-(N-propan-2-ylanilino)ethyl] 3-(thiophen-2-ylsulfonylamino)propanoate
CID 7836966

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-(prop-2-enylamino)propan-2-yl] 3-(thiophen-2-ylsulfonylamino)propanoate?
The IUPAC name of [1-oxo-1-(prop-2-enylamino)propan-2-yl] 3-(thiophen-2-ylsulfonylamino)propanoate (CID 46646799) is [1-oxo-1-(prop-2-enylamino)propan-2-yl] 3-(thiophen-2-ylsulfonylamino)propanoate.
What is the SMILES notation for [1-oxo-1-(prop-2-enylamino)propan-2-yl] 3-(thiophen-2-ylsulfonylamino)propanoate?
The canonical SMILES for [1-oxo-1-(prop-2-enylamino)propan-2-yl] 3-(thiophen-2-ylsulfonylamino)propanoate is C=CCNC(=O)C(C)OC(=O)CCNS(=O)(=O)c1cccs1.
What is the InChIKey of [1-oxo-1-(prop-2-enylamino)propan-2-yl] 3-(thiophen-2-ylsulfonylamino)propanoate?
The InChIKey is OVYRWMPIFJPBHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O5S2/c1-3-7-14-13(17)10(2)20-11(16)6-8-15-22(18,19)12-5-4-9-21-12/h3-5,9-10,15H,1,6-8H2,2H3,(H,14,17).
What are the key properties of [1-oxo-1-(prop-2-enylamino)propan-2-yl] 3-(thiophen-2-ylsulfonylamino)propanoate?
[1-oxo-1-(prop-2-enylamino)propan-2-yl] 3-(thiophen-2-ylsulfonylamino)propanoate has a molecular weight of 346.43 g/mol, XLogP of 0.65, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-(prop-2-enylamino)propan-2-yl] 3-(thiophen-2-ylsulfonylamino)propanoate is sourced from PubChem (CID 46646799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).