[2-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 2-naphthalen-2-ylsulfanylacetate

C20H23NO5S2 — CID 7795743

IUPAC[2-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 2-naphthalen-2-ylsulfanylacetate
SMILESCCN(C(=O)COC(=O)CSc1ccc2ccccc2c1)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C20H23NO5S2/c1-2-21(17-9-10-28(24,25)14-17)19(22)12-26-20(23)13-27-18-8-7-15-5-3-4-6-16(15)11-18/h3-8,11,17H,2,9-10,12-14H2,1H3/t17-/m0/s1
InChIKeyMLUNZULITVSYSZ-KRWDZBQOSA-N
MW421.54 g/mol
LogP2.51
Rot. Bonds7

About [2-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 2-naphthalen-2-ylsulfanylacetate

[2-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 2-naphthalen-2-ylsulfanylacetate (PubChem CID 7795743) has the molecular formula C20H23NO5S2 and a molecular weight of 421.54 g/mol. Its IUPAC name is [2-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 2-naphthalen-2-ylsulfanylacetate.

Molecular Properties

Compound Name[2-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 2-naphthalen-2-ylsulfanylacetate
PubChem CID7795743
Molecular FormulaC20H23NO5S2
Molecular Weight421.54 g/mol
Exact Mass421.10
IUPAC Name[2-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 2-naphthalen-2-ylsulfanylacetate
SMILESCCN(C(=O)COC(=O)CSc1ccc2ccccc2c1)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C20H23NO5S2/c1-2-21(17-9-10-28(24,25)14-17)19(22)12-26-20(23)13-27-18-8-7-15-5-3-4-6-16(15)11-18/h3-8,11,17H,2,9-10,12-14H2,1H3/t17-/m0/s1
InChIKeyMLUNZULITVSYSZ-KRWDZBQOSA-N
XLogP2.51
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.54
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [2-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 2-naphthalen-2-ylsulfanylacetate with MolForge

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Related Compounds

[2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-naphthalen-2-ylsulfanylacetate
CID 42974535
[2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetate
CID 7597370
[2-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate
CID 41030562
[2-[cyclopropyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(4-methoxyphenyl)sulfanylacetate
CID 8925327
[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-naphthalen-2-ylsulfanylacetate
CID 7795706
2-(4-aminophenyl)sulfanyl-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide
CID 43299072
2-(3,4-dimethylphenyl)sulfanyl-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide
CID 78765552
[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-(4-methoxyphenyl)acetate
CID 55313924
[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-(2-oxochromen-7-yl)oxyacetate
CID 55304815
N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethylnaphthalene-2-carboxamide
CID 9245593
[2-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 2-hydroxybenzoate
CID 7484860
[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-(2,6-dichlorophenyl)acetate
CID 55314742

Frequently Asked Questions

What is the IUPAC name of [2-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 2-naphthalen-2-ylsulfanylacetate?
The IUPAC name of [2-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 2-naphthalen-2-ylsulfanylacetate (CID 7795743) is [2-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 2-naphthalen-2-ylsulfanylacetate.
What is the SMILES notation for [2-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 2-naphthalen-2-ylsulfanylacetate?
The canonical SMILES for [2-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 2-naphthalen-2-ylsulfanylacetate is CCN(C(=O)COC(=O)CSc1ccc2ccccc2c1)[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of [2-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 2-naphthalen-2-ylsulfanylacetate?
The InChIKey is MLUNZULITVSYSZ-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H23NO5S2/c1-2-21(17-9-10-28(24,25)14-17)19(22)12-26-20(23)13-27-18-8-7-15-5-3-4-6-16(15)11-18/h3-8,11,17H,2,9-10,12-14H2,1H3/t17-/m0/s1.
What are the key properties of [2-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 2-naphthalen-2-ylsulfanylacetate?
[2-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 2-naphthalen-2-ylsulfanylacetate has a molecular weight of 421.54 g/mol, XLogP of 2.51, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 2-naphthalen-2-ylsulfanylacetate is sourced from PubChem (CID 7795743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).