[2-[[(1S)-1-(furan-2-yl)ethyl]amino]-2-oxoethyl] 2-(4-ethoxyphenyl)sulfanylacetate

C18H21NO5S — CID 8565053

IUPAC[2-[[(1S)-1-(furan-2-yl)ethyl]amino]-2-oxoethyl] 2-(4-ethoxyphenyl)sulfanylacetate
SMILESCCOc1ccc(SCC(=O)OCC(=O)N[C@@H](C)c2ccco2)cc1
InChIInChI=1S/C18H21NO5S/c1-3-22-14-6-8-15(9-7-14)25-12-18(21)24-11-17(20)19-13(2)16-5-4-10-23-16/h4-10,13H,3,11-12H2,1-2H3,(H,19,20)/t13-/m0/s1
InChIKeyAFTCEIRQDQZNPS-ZDUSSCGKSA-N
MW363.44 g/mol
LogP3.19
Rot. Bonds9

About [2-[[(1S)-1-(furan-2-yl)ethyl]amino]-2-oxoethyl] 2-(4-ethoxyphenyl)sulfanylacetate

[2-[[(1S)-1-(furan-2-yl)ethyl]amino]-2-oxoethyl] 2-(4-ethoxyphenyl)sulfanylacetate (PubChem CID 8565053) has the molecular formula C18H21NO5S and a molecular weight of 363.44 g/mol. Its IUPAC name is [2-[[(1S)-1-(furan-2-yl)ethyl]amino]-2-oxoethyl] 2-(4-ethoxyphenyl)sulfanylacetate.

Molecular Properties

Compound Name[2-[[(1S)-1-(furan-2-yl)ethyl]amino]-2-oxoethyl] 2-(4-ethoxyphenyl)sulfanylacetate
PubChem CID8565053
Molecular FormulaC18H21NO5S
Molecular Weight363.44 g/mol
Exact Mass363.11
IUPAC Name[2-[[(1S)-1-(furan-2-yl)ethyl]amino]-2-oxoethyl] 2-(4-ethoxyphenyl)sulfanylacetate
SMILESCCOc1ccc(SCC(=O)OCC(=O)N[C@@H](C)c2ccco2)cc1
InChIInChI=1S/C18H21NO5S/c1-3-22-14-6-8-15(9-7-14)25-12-18(21)24-11-17(20)19-13(2)16-5-4-10-23-16/h4-10,13H,3,11-12H2,1-2H3,(H,19,20)/t13-/m0/s1
InChIKeyAFTCEIRQDQZNPS-ZDUSSCGKSA-N
XLogP3.19
TPSA77.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.44
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(4-ethoxyanilino)-2-oxoethyl] 2-phenylsulfanylacetate
CID 2616661
N-[(1S)-1-(furan-2-yl)ethyl]-2-phenylsulfanylacetamide
CID 9482011
N-[(1S)-1-(4-ethoxyphenyl)ethyl]-2-phenylsulfanylacetamide
CID 28954114
2-(4-bromophenoxy)-N-[(1S)-1-(furan-2-yl)ethyl]acetamide
CID 8856625
[2-[[(1S)-1-(furan-2-yl)ethyl]amino]-2-oxoethyl] 2-ethoxybenzoate
CID 9197604
[2-[1-(furan-2-yl)ethylamino]-2-oxoethyl] 2-[(4-ethoxyphenyl)sulfonylamino]benzoate
CID 43033031
N-[2-(diethylamino)-2-(furan-2-yl)ethyl]-2-(4-ethoxyphenyl)sulfanylacetamide
CID 55462976
2-(4-ethoxyphenyl)sulfanyl-N-(furan-2-ylmethyl)acetamide
CID 9401109
[2-oxo-2-(1-phenylethylamino)ethyl] 2-(4-chlorophenyl)sulfanylacetate
CID 55321562
2-(4-ethoxyphenyl)sulfanyl-N-[1-(4-fluorophenyl)ethyl]acetamide
CID 134028864
N-[(1R)-1-(furan-2-yl)ethyl]-2-(3-methyl-4-propan-2-ylphenoxy)acetamide
CID 51574808
N-[(1R)-1-(furan-2-yl)ethyl]-2-(2-oxochromen-7-yl)oxyacetamide
CID 8882715

Frequently Asked Questions

What is the IUPAC name of [2-[[(1S)-1-(furan-2-yl)ethyl]amino]-2-oxoethyl] 2-(4-ethoxyphenyl)sulfanylacetate?
The IUPAC name of [2-[[(1S)-1-(furan-2-yl)ethyl]amino]-2-oxoethyl] 2-(4-ethoxyphenyl)sulfanylacetate (CID 8565053) is [2-[[(1S)-1-(furan-2-yl)ethyl]amino]-2-oxoethyl] 2-(4-ethoxyphenyl)sulfanylacetate.
What is the SMILES notation for [2-[[(1S)-1-(furan-2-yl)ethyl]amino]-2-oxoethyl] 2-(4-ethoxyphenyl)sulfanylacetate?
The canonical SMILES for [2-[[(1S)-1-(furan-2-yl)ethyl]amino]-2-oxoethyl] 2-(4-ethoxyphenyl)sulfanylacetate is CCOc1ccc(SCC(=O)OCC(=O)N[C@@H](C)c2ccco2)cc1.
What is the InChIKey of [2-[[(1S)-1-(furan-2-yl)ethyl]amino]-2-oxoethyl] 2-(4-ethoxyphenyl)sulfanylacetate?
The InChIKey is AFTCEIRQDQZNPS-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H21NO5S/c1-3-22-14-6-8-15(9-7-14)25-12-18(21)24-11-17(20)19-13(2)16-5-4-10-23-16/h4-10,13H,3,11-12H2,1-2H3,(H,19,20)/t13-/m0/s1.
What are the key properties of [2-[[(1S)-1-(furan-2-yl)ethyl]amino]-2-oxoethyl] 2-(4-ethoxyphenyl)sulfanylacetate?
[2-[[(1S)-1-(furan-2-yl)ethyl]amino]-2-oxoethyl] 2-(4-ethoxyphenyl)sulfanylacetate has a molecular weight of 363.44 g/mol, XLogP of 3.19, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1S)-1-(furan-2-yl)ethyl]amino]-2-oxoethyl] 2-(4-ethoxyphenyl)sulfanylacetate is sourced from PubChem (CID 8565053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).