S-[2-(furan-2-carbonylamino)-2-oxoethyl] ethanethioate

C9H9NO4S — CID 23347862

IUPACS-[2-(furan-2-carbonylamino)-2-oxoethyl] ethanethioate
SMILESCC(=O)SCC(=O)NC(=O)c1ccco1
InChIInChI=1S/C9H9NO4S/c1-6(11)15-5-8(12)10-9(13)7-3-2-4-14-7/h2-4H,5H2,1H3,(H,10,12,13)
InChIKeyXDYDTIRZUDBXPU-UHFFFAOYSA-N
MW227.24 g/mol
LogP0.82
Rot. Bonds3

About S-[2-(furan-2-carbonylamino)-2-oxoethyl] ethanethioate

S-[2-(furan-2-carbonylamino)-2-oxoethyl] ethanethioate (PubChem CID 23347862) has the molecular formula C9H9NO4S and a molecular weight of 227.24 g/mol. Its IUPAC name is S-[2-(furan-2-carbonylamino)-2-oxoethyl] ethanethioate.

Molecular Properties

Compound NameS-[2-(furan-2-carbonylamino)-2-oxoethyl] ethanethioate
PubChem CID23347862
Molecular FormulaC9H9NO4S
Molecular Weight227.24 g/mol
Exact Mass227.03
IUPAC NameS-[2-(furan-2-carbonylamino)-2-oxoethyl] ethanethioate
SMILESCC(=O)SCC(=O)NC(=O)c1ccco1
InChIInChI=1S/C9H9NO4S/c1-6(11)15-5-8(12)10-9(13)7-3-2-4-14-7/h2-4H,5H2,1H3,(H,10,12,13)
InChIKeyXDYDTIRZUDBXPU-UHFFFAOYSA-N
XLogP0.82
TPSA76.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.24
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(4-amino-2-methylphenyl)sulfanylacetyl]furan-2-carboxamide
CID 43303059
2-[2-(furan-2-carbonylamino)-2-oxoethyl]sulfanylbenzoic acid
CID 43169841
N-[2-[[4-(2-aminoethyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]furan-2-carboxamide
CID 65299602
N-[2-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanylacetyl]furan-2-carboxamide
CID 66150879
N-(ethylcarbamoyl)furan-2-carboxamide
CID 131178690
N-[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]furan-2-carboxamide
CID 41478237
N-[2-(2-amino-5-methoxyphenyl)sulfanylacetyl]furan-2-carboxamide
CID 79516080
N-[2-(2-amino-4-fluorophenyl)sulfanylacetyl]furan-2-carboxamide
CID 43304156
2-[2-(furan-2-carbonylamino)-2-oxoethyl]sulfanylpyridine-4-carboxylic acid
CID 61300668
N-[2-(2-amino-5-bromophenyl)sulfanylacetyl]furan-2-carboxamide
CID 79533862
N-[2-(3,5-dimethylpiperazin-1-yl)acetyl]furan-2-carboxamide
CID 63872942
N-(2-piperazin-1-ylacetyl)furan-2-carboxamide
CID 43162394

Frequently Asked Questions

What is the IUPAC name of S-[2-(furan-2-carbonylamino)-2-oxoethyl] ethanethioate?
The IUPAC name of S-[2-(furan-2-carbonylamino)-2-oxoethyl] ethanethioate (CID 23347862) is S-[2-(furan-2-carbonylamino)-2-oxoethyl] ethanethioate.
What is the SMILES notation for S-[2-(furan-2-carbonylamino)-2-oxoethyl] ethanethioate?
The canonical SMILES for S-[2-(furan-2-carbonylamino)-2-oxoethyl] ethanethioate is CC(=O)SCC(=O)NC(=O)c1ccco1.
What is the InChIKey of S-[2-(furan-2-carbonylamino)-2-oxoethyl] ethanethioate?
The InChIKey is XDYDTIRZUDBXPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO4S/c1-6(11)15-5-8(12)10-9(13)7-3-2-4-14-7/h2-4H,5H2,1H3,(H,10,12,13).
What are the key properties of S-[2-(furan-2-carbonylamino)-2-oxoethyl] ethanethioate?
S-[2-(furan-2-carbonylamino)-2-oxoethyl] ethanethioate has a molecular weight of 227.24 g/mol, XLogP of 0.82, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-(furan-2-carbonylamino)-2-oxoethyl] ethanethioate is sourced from PubChem (CID 23347862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).