[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 5-(phenoxymethyl)furan-2-carboxylate

C18H19NO7S — CID 7468728

IUPAC[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 5-(phenoxymethyl)furan-2-carboxylate
SMILESO=C(COC(=O)c1ccc(COc2ccccc2)o1)N[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C18H19NO7S/c20-17(19-13-8-9-27(22,23)12-13)11-25-18(21)16-7-6-15(26-16)10-24-14-4-2-1-3-5-14/h1-7,13H,8-12H2,(H,19,20)/t13-/m0/s1
InChIKeyPXQZHTXDPSUULS-ZDUSSCGKSA-N
MW393.42 g/mol
LogP1.32
Rot. Bonds7

About [2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 5-(phenoxymethyl)furan-2-carboxylate

[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 5-(phenoxymethyl)furan-2-carboxylate (PubChem CID 7468728) has the molecular formula C18H19NO7S and a molecular weight of 393.42 g/mol. Its IUPAC name is [2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 5-(phenoxymethyl)furan-2-carboxylate.

Molecular Properties

Compound Name[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 5-(phenoxymethyl)furan-2-carboxylate
PubChem CID7468728
Molecular FormulaC18H19NO7S
Molecular Weight393.42 g/mol
Exact Mass393.09
IUPAC Name[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 5-(phenoxymethyl)furan-2-carboxylate
SMILESO=C(COC(=O)c1ccc(COc2ccccc2)o1)N[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C18H19NO7S/c20-17(19-13-8-9-27(22,23)12-13)11-25-18(21)16-7-6-15(26-16)10-24-14-4-2-1-3-5-14/h1-7,13H,8-12H2,(H,19,20)/t13-/m0/s1
InChIKeyPXQZHTXDPSUULS-ZDUSSCGKSA-N
XLogP1.32
TPSA111.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.42
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 5-(phenoxymethyl)furan-2-carboxylate with MolForge

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Related Compounds

[(2R)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 5-(phenoxymethyl)furan-2-carboxylate
CID 8857975
N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-phenylmethoxyphenoxy)acetamide
CID 6601801
[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 5-(phenoxymethyl)furan-2-carboxylate
CID 11918315
[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 1-benzofuran-2-carboxylate
CID 7193729
[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-phenoxybenzoate
CID 2646618
[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 5-(phenoxymethyl)furan-2-carboxylate
CID 16519080
[2-(2-benzoylhydrazinyl)-2-oxoethyl] 5-(phenoxymethyl)furan-2-carboxylate
CID 7468711
[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-(hydroxymethyl)benzoate
CID 7871822
[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-[(4-chlorophenyl)methoxy]benzoate
CID 2646855
[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(4-phenylphenyl)acetate
CID 7703857
[2-oxo-2-(prop-2-ynylamino)ethyl] 5-(phenoxymethyl)furan-2-carboxylate
CID 8511107
[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-(2-amino-2-oxoethoxy)benzoate
CID 40918116

Frequently Asked Questions

What is the IUPAC name of [2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 5-(phenoxymethyl)furan-2-carboxylate?
The IUPAC name of [2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 5-(phenoxymethyl)furan-2-carboxylate (CID 7468728) is [2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 5-(phenoxymethyl)furan-2-carboxylate.
What is the SMILES notation for [2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 5-(phenoxymethyl)furan-2-carboxylate?
The canonical SMILES for [2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 5-(phenoxymethyl)furan-2-carboxylate is O=C(COC(=O)c1ccc(COc2ccccc2)o1)N[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of [2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 5-(phenoxymethyl)furan-2-carboxylate?
The InChIKey is PXQZHTXDPSUULS-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H19NO7S/c20-17(19-13-8-9-27(22,23)12-13)11-25-18(21)16-7-6-15(26-16)10-24-14-4-2-1-3-5-14/h1-7,13H,8-12H2,(H,19,20)/t13-/m0/s1.
What are the key properties of [2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 5-(phenoxymethyl)furan-2-carboxylate?
[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 5-(phenoxymethyl)furan-2-carboxylate has a molecular weight of 393.42 g/mol, XLogP of 1.32, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 5-(phenoxymethyl)furan-2-carboxylate is sourced from PubChem (CID 7468728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).