[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(2-cyanophenyl)benzoate

C20H18N2O5S — CID 7522572

IUPAC[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(2-cyanophenyl)benzoate
SMILESN#Cc1ccccc1-c1ccccc1C(=O)OCC(=O)N[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C20H18N2O5S/c21-11-14-5-1-2-6-16(14)17-7-3-4-8-18(17)20(24)27-12-19(23)22-15-9-10-28(25,26)13-15/h1-8,15H,9-10,12-13H2,(H,22,23)/t15-/m1/s1
InChIKeyGTQSUXHQDNKBSN-OAHLLOKOSA-N
MW398.44 g/mol
LogP1.69
Rot. Bonds5

About [2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(2-cyanophenyl)benzoate

[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(2-cyanophenyl)benzoate (PubChem CID 7522572) has the molecular formula C20H18N2O5S and a molecular weight of 398.44 g/mol. Its IUPAC name is [2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(2-cyanophenyl)benzoate.

Molecular Properties

Compound Name[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(2-cyanophenyl)benzoate
PubChem CID7522572
Molecular FormulaC20H18N2O5S
Molecular Weight398.44 g/mol
Exact Mass398.09
IUPAC Name[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(2-cyanophenyl)benzoate
SMILESN#Cc1ccccc1-c1ccccc1C(=O)OCC(=O)N[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C20H18N2O5S/c21-11-14-5-1-2-6-16(14)17-7-3-4-8-18(17)20(24)27-12-19(23)22-15-9-10-28(25,26)13-15/h1-8,15H,9-10,12-13H2,(H,22,23)/t15-/m1/s1
InChIKeyGTQSUXHQDNKBSN-OAHLLOKOSA-N
XLogP1.69
TPSA113.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.44
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(2-cyanophenyl)benzoate with MolForge

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Related Compounds

[(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 2-(2-cyanophenyl)benzoate
CID 9309814
[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-bromobenzoate
CID 6601193
[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-oxo-1H-pyridine-3-carboxylate
CID 6598887
[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-[(4-chlorophenyl)methoxy]benzoate
CID 2646855
[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-nitrobenzoate
CID 2646616
[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-phenoxybenzoate
CID 2646618
[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 2-(2-cyanophenyl)benzoate
CID 7522779
[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-(hydroxymethyl)benzoate
CID 7871822
[2-(cyclopropylamino)-2-oxoethyl] 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylbenzoate
CID 8665412
[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-[(3-methylphenyl)methoxy]benzoate
CID 6599751
2-oxopropyl 2-(2-cyanophenyl)benzoate
CID 7520288
[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 3,5-dimethylbenzoate
CID 8535906

Frequently Asked Questions

What is the IUPAC name of [2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(2-cyanophenyl)benzoate?
The IUPAC name of [2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(2-cyanophenyl)benzoate (CID 7522572) is [2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(2-cyanophenyl)benzoate.
What is the SMILES notation for [2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(2-cyanophenyl)benzoate?
The canonical SMILES for [2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(2-cyanophenyl)benzoate is N#Cc1ccccc1-c1ccccc1C(=O)OCC(=O)N[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of [2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(2-cyanophenyl)benzoate?
The InChIKey is GTQSUXHQDNKBSN-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H18N2O5S/c21-11-14-5-1-2-6-16(14)17-7-3-4-8-18(17)20(24)27-12-19(23)22-15-9-10-28(25,26)13-15/h1-8,15H,9-10,12-13H2,(H,22,23)/t15-/m1/s1.
What are the key properties of [2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(2-cyanophenyl)benzoate?
[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(2-cyanophenyl)benzoate has a molecular weight of 398.44 g/mol, XLogP of 1.69, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(2-cyanophenyl)benzoate is sourced from PubChem (CID 7522572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).