sodium 3-ethoxy-2-ethoxycarbonyl-3-oxo-1-(prop-2-enylamino)prop-1-ene-1-thiolate

C11H16NNaO4S — CID 101022260

IUPACsodium 3-ethoxy-2-ethoxycarbonyl-3-oxo-1-(prop-2-enylamino)prop-1-ene-1-thiolate
SMILESC=CCNC([S-])=C(C(=O)OCC)C(=O)OCC.[Na+]
InChIInChI=1S/C11H17NO4S.Na/c1-4-7-12-9(17)8(10(13)15-5-2)11(14)16-6-3;/h4,12,17H,1,5-7H2,2-3H3;/q;+1/p-1
InChIKeyWNKQDBJZNYVGQP-UHFFFAOYSA-M
MW281.31 g/mol
LogP-2.35
Rot. Bonds7

About sodium 3-ethoxy-2-ethoxycarbonyl-3-oxo-1-(prop-2-enylamino)prop-1-ene-1-thiolate

sodium 3-ethoxy-2-ethoxycarbonyl-3-oxo-1-(prop-2-enylamino)prop-1-ene-1-thiolate (PubChem CID 101022260) has the molecular formula C11H16NNaO4S and a molecular weight of 281.31 g/mol. Its IUPAC name is sodium 3-ethoxy-2-ethoxycarbonyl-3-oxo-1-(prop-2-enylamino)prop-1-ene-1-thiolate.

Molecular Properties

Compound Namesodium 3-ethoxy-2-ethoxycarbonyl-3-oxo-1-(prop-2-enylamino)prop-1-ene-1-thiolate
PubChem CID101022260
Molecular FormulaC11H16NNaO4S
Molecular Weight281.31 g/mol
Exact Mass281.07
IUPAC Namesodium 3-ethoxy-2-ethoxycarbonyl-3-oxo-1-(prop-2-enylamino)prop-1-ene-1-thiolate
SMILESC=CCNC([S-])=C(C(=O)OCC)C(=O)OCC.[Na+]
InChIInChI=1S/C11H17NO4S.Na/c1-4-7-12-9(17)8(10(13)15-5-2)11(14)16-6-3;/h4,12,17H,1,5-7H2,2-3H3;/q;+1/p-1
InChIKeyWNKQDBJZNYVGQP-UHFFFAOYSA-M
XLogP-2.35
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 5-2.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Related Compounds

molybdenum;hexakis(N-prop-2-enylcarbamothioate)
CID 173070392
ethyl 2,2,2-trifluoroacetate;methane;prop-2-en-1-amine;2,2,2-trifluoro-N-prop-2-enylacetamide
CID 157477078
ethyl 3-methyl-2-(prop-2-enylcarbamoylamino)butanoate
CID 74225357
methanethiol;prop-2-enylcarbamic acid
CID 175464551
diethyl (2Z)-2-ethylidenebutanedioate
CID 6377105
ethyl 2-[[1-oxo-1-(prop-2-enylamino)propan-2-yl]amino]acetate
CID 60811246
prop-2-enylcarbamic acid;hydrate
CID 173458484
ethyl 2-(prop-2-enylcarbamoylamino)hex-5-enoate
CID 10857595
4-ethoxy-N-prop-2-enylbutanamide
CID 112728026
sodium ethyl 2-methylprop-2-enoate
CID 23346885
diethyl 2,5-dihydroxyhexa-2,4-dienedioate
CID 54729640
ethyl 4-(prop-2-enylcarbamoylamino)benzoate
CID 47146341

Frequently Asked Questions

What is the IUPAC name of sodium 3-ethoxy-2-ethoxycarbonyl-3-oxo-1-(prop-2-enylamino)prop-1-ene-1-thiolate?
The IUPAC name of sodium 3-ethoxy-2-ethoxycarbonyl-3-oxo-1-(prop-2-enylamino)prop-1-ene-1-thiolate (CID 101022260) is sodium 3-ethoxy-2-ethoxycarbonyl-3-oxo-1-(prop-2-enylamino)prop-1-ene-1-thiolate.
What is the SMILES notation for sodium 3-ethoxy-2-ethoxycarbonyl-3-oxo-1-(prop-2-enylamino)prop-1-ene-1-thiolate?
The canonical SMILES for sodium 3-ethoxy-2-ethoxycarbonyl-3-oxo-1-(prop-2-enylamino)prop-1-ene-1-thiolate is C=CCNC([S-])=C(C(=O)OCC)C(=O)OCC.[Na+].
What is the InChIKey of sodium 3-ethoxy-2-ethoxycarbonyl-3-oxo-1-(prop-2-enylamino)prop-1-ene-1-thiolate?
The InChIKey is WNKQDBJZNYVGQP-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H17NO4S.Na/c1-4-7-12-9(17)8(10(13)15-5-2)11(14)16-6-3;/h4,12,17H,1,5-7H2,2-3H3;/q;+1/p-1.
What are the key properties of sodium 3-ethoxy-2-ethoxycarbonyl-3-oxo-1-(prop-2-enylamino)prop-1-ene-1-thiolate?
sodium 3-ethoxy-2-ethoxycarbonyl-3-oxo-1-(prop-2-enylamino)prop-1-ene-1-thiolate has a molecular weight of 281.31 g/mol, XLogP of -2.35, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-ethoxy-2-ethoxycarbonyl-3-oxo-1-(prop-2-enylamino)prop-1-ene-1-thiolate is sourced from PubChem (CID 101022260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).