[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-[2-(3-methylanilino)-2-oxoethyl]sulfanylacetate

C17H22N2O6S2 — CID 7684246

IUPAC[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-[2-(3-methylanilino)-2-oxoethyl]sulfanylacetate
SMILESCc1cccc(NC(=O)CSCC(=O)OCC(=O)N[C@@H]2CCS(=O)(=O)C2)c1
InChIInChI=1S/C17H22N2O6S2/c1-12-3-2-4-13(7-12)18-16(21)9-26-10-17(22)25-8-15(20)19-14-5-6-27(23,24)11-14/h2-4,7,14H,5-6,8-11H2,1H3,(H,18,21)(H,19,20)/t14-/m1/s1
InChIKeyAUVWNDITBHTPRO-CQSZACIVSA-N
MW414.51 g/mol
LogP0.51
Rot. Bonds8

About [2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-[2-(3-methylanilino)-2-oxoethyl]sulfanylacetate

[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-[2-(3-methylanilino)-2-oxoethyl]sulfanylacetate (PubChem CID 7684246) has the molecular formula C17H22N2O6S2 and a molecular weight of 414.51 g/mol. Its IUPAC name is [2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-[2-(3-methylanilino)-2-oxoethyl]sulfanylacetate.

Molecular Properties

Compound Name[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-[2-(3-methylanilino)-2-oxoethyl]sulfanylacetate
PubChem CID7684246
Molecular FormulaC17H22N2O6S2
Molecular Weight414.51 g/mol
Exact Mass414.09
IUPAC Name[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-[2-(3-methylanilino)-2-oxoethyl]sulfanylacetate
SMILESCc1cccc(NC(=O)CSCC(=O)OCC(=O)N[C@@H]2CCS(=O)(=O)C2)c1
InChIInChI=1S/C17H22N2O6S2/c1-12-3-2-4-13(7-12)18-16(21)9-26-10-17(22)25-8-15(20)19-14-5-6-27(23,24)11-14/h2-4,7,14H,5-6,8-11H2,1H3,(H,18,21)(H,19,20)/t14-/m1/s1
InChIKeyAUVWNDITBHTPRO-CQSZACIVSA-N
XLogP0.51
TPSA118.64 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 50.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[2-(3-chloroanilino)-2-oxoethyl] 2-[2-(3-methylanilino)-2-oxoethyl]sulfanylacetate
CID 7684346
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CID 55306777
[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(thiophen-2-ylmethylsulfanyl)acetate
CID 8505988
[2-(3-methylanilino)-2-oxoethyl] 2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanylacetate
CID 7739296
1-(1,1-dioxothiolan-3-yl)-3-(3-methylphenyl)thiourea
CID 3752369
[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] (2S)-2-[(3-methylbenzoyl)amino]propanoate
CID 8885291
2-(3-acetamidophenoxy)-N-(1,1-dioxothiolan-3-yl)acetamide
CID 18870054
2-[2-[[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl]sulfanyl-N-(3-methylphenyl)acetamide
CID 55560320
[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-naphthalen-2-ylsulfanylacetate
CID 7795706
[2-(3-methylanilino)-2-oxoethyl] 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylbenzoate
CID 8665399
[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 3,5-dimethylbenzoate
CID 8535906
[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(4-methoxyphenyl)sulfanylacetate
CID 8549484

Frequently Asked Questions

What is the IUPAC name of [2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-[2-(3-methylanilino)-2-oxoethyl]sulfanylacetate?
The IUPAC name of [2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-[2-(3-methylanilino)-2-oxoethyl]sulfanylacetate (CID 7684246) is [2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-[2-(3-methylanilino)-2-oxoethyl]sulfanylacetate.
What is the SMILES notation for [2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-[2-(3-methylanilino)-2-oxoethyl]sulfanylacetate?
The canonical SMILES for [2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-[2-(3-methylanilino)-2-oxoethyl]sulfanylacetate is Cc1cccc(NC(=O)CSCC(=O)OCC(=O)N[C@@H]2CCS(=O)(=O)C2)c1.
What is the InChIKey of [2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-[2-(3-methylanilino)-2-oxoethyl]sulfanylacetate?
The InChIKey is AUVWNDITBHTPRO-CQSZACIVSA-N. The full InChI is InChI=1S/C17H22N2O6S2/c1-12-3-2-4-13(7-12)18-16(21)9-26-10-17(22)25-8-15(20)19-14-5-6-27(23,24)11-14/h2-4,7,14H,5-6,8-11H2,1H3,(H,18,21)(H,19,20)/t14-/m1/s1.
What are the key properties of [2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-[2-(3-methylanilino)-2-oxoethyl]sulfanylacetate?
[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-[2-(3-methylanilino)-2-oxoethyl]sulfanylacetate has a molecular weight of 414.51 g/mol, XLogP of 0.51, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-[2-(3-methylanilino)-2-oxoethyl]sulfanylacetate is sourced from PubChem (CID 7684246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).