[2-[4-[(1R)-1-acetamidoethyl]phenyl]-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetate

C18H23NO6S2 — CID 9477176

IUPAC[2-[4-[(1R)-1-acetamidoethyl]phenyl]-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetate
SMILESCC(=O)N[C@H](C)c1ccc(C(=O)COC(=O)CS[C@@H]2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C18H23NO6S2/c1-12(19-13(2)20)14-3-5-15(6-4-14)17(21)9-25-18(22)10-26-16-7-8-27(23,24)11-16/h3-6,12,16H,7-11H2,1-2H3,(H,19,20)/t12-,16-/m1/s1
InChIKeyFPOUEIZFENPNBB-MLGOLLRUSA-N
MW413.52 g/mol
LogP1.53
Rot. Bonds8

About [2-[4-[(1R)-1-acetamidoethyl]phenyl]-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetate

[2-[4-[(1R)-1-acetamidoethyl]phenyl]-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetate (PubChem CID 9477176) has the molecular formula C18H23NO6S2 and a molecular weight of 413.52 g/mol. Its IUPAC name is [2-[4-[(1R)-1-acetamidoethyl]phenyl]-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetate.

Molecular Properties

Compound Name[2-[4-[(1R)-1-acetamidoethyl]phenyl]-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetate
PubChem CID9477176
Molecular FormulaC18H23NO6S2
Molecular Weight413.52 g/mol
Exact Mass413.10
IUPAC Name[2-[4-[(1R)-1-acetamidoethyl]phenyl]-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetate
SMILESCC(=O)N[C@H](C)c1ccc(C(=O)COC(=O)CS[C@@H]2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C18H23NO6S2/c1-12(19-13(2)20)14-3-5-15(6-4-14)17(21)9-25-18(22)10-26-16-7-8-27(23,24)11-16/h3-6,12,16H,7-11H2,1-2H3,(H,19,20)/t12-,16-/m1/s1
InChIKeyFPOUEIZFENPNBB-MLGOLLRUSA-N
XLogP1.53
TPSA106.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.52
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [2-[4-[(1R)-1-acetamidoethyl]phenyl]-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetate with MolForge

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Launch Full Analysis

Related Compounds

[2-(4-acetamidophenyl)-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetate
CID 8668372
[2-[4-(butanoylamino)phenyl]-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetate
CID 8725235
[2-[4-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetate
CID 8668148
[2-oxo-2-[2-(4-propan-2-ylphenyl)ethylamino]ethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetate
CID 8725681
[(2S)-1-(4-acetamidophenyl)-1-oxopropan-2-yl] 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetate
CID 8725417
[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylacetate
CID 8668288
[(2S)-1-anilino-1-oxopropan-2-yl] 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylacetate
CID 8725040
[(2R)-1-anilino-1-oxopropan-2-yl] 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylacetate
CID 8725046
ethyl 2-(1,1-dioxothiolan-3-yl)sulfanylacetate
CID 78912204
[2-(4-fluoroanilino)-2-oxoethyl] 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylacetate
CID 8668141
[2-(3-methyl-1-benzothiophen-2-yl)-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetate
CID 9477160
[2-(2,6-dichloroanilino)-2-oxoethyl] 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylacetate
CID 8668258

Frequently Asked Questions

What is the IUPAC name of [2-[4-[(1R)-1-acetamidoethyl]phenyl]-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetate?
The IUPAC name of [2-[4-[(1R)-1-acetamidoethyl]phenyl]-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetate (CID 9477176) is [2-[4-[(1R)-1-acetamidoethyl]phenyl]-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetate.
What is the SMILES notation for [2-[4-[(1R)-1-acetamidoethyl]phenyl]-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetate?
The canonical SMILES for [2-[4-[(1R)-1-acetamidoethyl]phenyl]-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetate is CC(=O)N[C@H](C)c1ccc(C(=O)COC(=O)CS[C@@H]2CCS(=O)(=O)C2)cc1.
What is the InChIKey of [2-[4-[(1R)-1-acetamidoethyl]phenyl]-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetate?
The InChIKey is FPOUEIZFENPNBB-MLGOLLRUSA-N. The full InChI is InChI=1S/C18H23NO6S2/c1-12(19-13(2)20)14-3-5-15(6-4-14)17(21)9-25-18(22)10-26-16-7-8-27(23,24)11-16/h3-6,12,16H,7-11H2,1-2H3,(H,19,20)/t12-,16-/m1/s1.
What are the key properties of [2-[4-[(1R)-1-acetamidoethyl]phenyl]-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetate?
[2-[4-[(1R)-1-acetamidoethyl]phenyl]-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetate has a molecular weight of 413.52 g/mol, XLogP of 1.53, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[(1R)-1-acetamidoethyl]phenyl]-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetate is sourced from PubChem (CID 9477176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).