[2-oxo-2-(propylcarbamoylamino)ethyl] 3-(methylsulfanylmethyl)-1-benzofuran-2-carboxylate

C17H20N2O5S — CID 18080929

IUPAC[2-oxo-2-(propylcarbamoylamino)ethyl] 3-(methylsulfanylmethyl)-1-benzofuran-2-carboxylate
SMILESCCCNC(=O)NC(=O)COC(=O)c1oc2ccccc2c1CSC
InChIInChI=1S/C17H20N2O5S/c1-3-8-18-17(22)19-14(20)9-23-16(21)15-12(10-25-2)11-6-4-5-7-13(11)24-15/h4-7H,3,8-10H2,1-2H3,(H2,18,19,20,22)
InChIKeyYKEHNVFPRDNAGC-UHFFFAOYSA-N
MW364.42 g/mol
LogP2.69
Rot. Bonds7

About [2-oxo-2-(propylcarbamoylamino)ethyl] 3-(methylsulfanylmethyl)-1-benzofuran-2-carboxylate

[2-oxo-2-(propylcarbamoylamino)ethyl] 3-(methylsulfanylmethyl)-1-benzofuran-2-carboxylate (PubChem CID 18080929) has the molecular formula C17H20N2O5S and a molecular weight of 364.42 g/mol. Its IUPAC name is [2-oxo-2-(propylcarbamoylamino)ethyl] 3-(methylsulfanylmethyl)-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(propylcarbamoylamino)ethyl] 3-(methylsulfanylmethyl)-1-benzofuran-2-carboxylate
PubChem CID18080929
Molecular FormulaC17H20N2O5S
Molecular Weight364.42 g/mol
Exact Mass364.11
IUPAC Name[2-oxo-2-(propylcarbamoylamino)ethyl] 3-(methylsulfanylmethyl)-1-benzofuran-2-carboxylate
SMILESCCCNC(=O)NC(=O)COC(=O)c1oc2ccccc2c1CSC
InChIInChI=1S/C17H20N2O5S/c1-3-8-18-17(22)19-14(20)9-23-16(21)15-12(10-25-2)11-6-4-5-7-13(11)24-15/h4-7H,3,8-10H2,1-2H3,(H2,18,19,20,22)
InChIKeyYKEHNVFPRDNAGC-UHFFFAOYSA-N
XLogP2.69
TPSA97.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.42
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(butylcarbamoylamino)-2-oxoethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate
CID 8955032
[2-oxo-2-(propylamino)ethyl] 3-methyl-1-benzofuran-2-carboxylate
CID 2666973
[2-(ethylcarbamoylamino)-2-oxoethyl] 3-(phenoxymethyl)-1-benzofuran-2-carboxylate
CID 2648017
[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-(methylsulfanylmethyl)-1-benzofuran-2-carboxylate
CID 9204253
[2-(butylamino)-2-oxoethyl] 3-(ethoxymethyl)-1-benzofuran-2-carboxylate
CID 2660980
[2-oxo-2-(propylcarbamoylamino)ethyl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate
CID 7186892
[2-oxo-2-(2-thiophen-2-ylethylcarbamoylamino)ethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate
CID 55384609
[3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 3-(methylsulfanylmethyl)-1-benzofuran-2-carboxylate
CID 24518914
[2-(ethoxycarbonylamino)-2-oxoethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate
CID 7551159
[2-(methylamino)-2-oxoethyl] 3-[(4-chlorophenyl)sulfanylmethyl]-1-benzofuran-2-carboxylate
CID 29342619
[2-(2-acetylhydrazinyl)-2-oxoethyl] 3-(ethoxymethyl)-1-benzofuran-2-carboxylate
CID 7960844
[2-oxo-2-(propylcarbamoylamino)ethyl] 2-methylsulfanylpyridine-3-carboxylate
CID 2572607

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(propylcarbamoylamino)ethyl] 3-(methylsulfanylmethyl)-1-benzofuran-2-carboxylate?
The IUPAC name of [2-oxo-2-(propylcarbamoylamino)ethyl] 3-(methylsulfanylmethyl)-1-benzofuran-2-carboxylate (CID 18080929) is [2-oxo-2-(propylcarbamoylamino)ethyl] 3-(methylsulfanylmethyl)-1-benzofuran-2-carboxylate.
What is the SMILES notation for [2-oxo-2-(propylcarbamoylamino)ethyl] 3-(methylsulfanylmethyl)-1-benzofuran-2-carboxylate?
The canonical SMILES for [2-oxo-2-(propylcarbamoylamino)ethyl] 3-(methylsulfanylmethyl)-1-benzofuran-2-carboxylate is CCCNC(=O)NC(=O)COC(=O)c1oc2ccccc2c1CSC.
What is the InChIKey of [2-oxo-2-(propylcarbamoylamino)ethyl] 3-(methylsulfanylmethyl)-1-benzofuran-2-carboxylate?
The InChIKey is YKEHNVFPRDNAGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O5S/c1-3-8-18-17(22)19-14(20)9-23-16(21)15-12(10-25-2)11-6-4-5-7-13(11)24-15/h4-7H,3,8-10H2,1-2H3,(H2,18,19,20,22).
What are the key properties of [2-oxo-2-(propylcarbamoylamino)ethyl] 3-(methylsulfanylmethyl)-1-benzofuran-2-carboxylate?
[2-oxo-2-(propylcarbamoylamino)ethyl] 3-(methylsulfanylmethyl)-1-benzofuran-2-carboxylate has a molecular weight of 364.42 g/mol, XLogP of 2.69, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(propylcarbamoylamino)ethyl] 3-(methylsulfanylmethyl)-1-benzofuran-2-carboxylate is sourced from PubChem (CID 18080929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).