[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(thiophen-2-ylmethylsulfanyl)acetate

C13H17NO5S3 — CID 8505988

IUPAC[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(thiophen-2-ylmethylsulfanyl)acetate
SMILESO=C(COC(=O)CSCc1cccs1)N[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C13H17NO5S3/c15-12(14-10-3-5-22(17,18)9-10)6-19-13(16)8-20-7-11-2-1-4-21-11/h1-2,4,10H,3,5-9H2,(H,14,15)/t10-/m1/s1
InChIKeyOQVSCVMTSFRWIK-SNVBAGLBSA-N
MW363.48 g/mol
LogP0.83
Rot. Bonds7

About [2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(thiophen-2-ylmethylsulfanyl)acetate

[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(thiophen-2-ylmethylsulfanyl)acetate (PubChem CID 8505988) has the molecular formula C13H17NO5S3 and a molecular weight of 363.48 g/mol. Its IUPAC name is [2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(thiophen-2-ylmethylsulfanyl)acetate.

Molecular Properties

Compound Name[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(thiophen-2-ylmethylsulfanyl)acetate
PubChem CID8505988
Molecular FormulaC13H17NO5S3
Molecular Weight363.48 g/mol
Exact Mass363.03
IUPAC Name[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(thiophen-2-ylmethylsulfanyl)acetate
SMILESO=C(COC(=O)CSCc1cccs1)N[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C13H17NO5S3/c15-12(14-10-3-5-22(17,18)9-10)6-19-13(16)8-20-7-11-2-1-4-21-11/h1-2,4,10H,3,5-9H2,(H,14,15)/t10-/m1/s1
InChIKeyOQVSCVMTSFRWIK-SNVBAGLBSA-N
XLogP0.83
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.48
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(thiophen-2-ylmethylsulfanyl)acetate with MolForge

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Related Compounds

[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-[2-(3-methylanilino)-2-oxoethyl]sulfanylacetate
CID 7684246
[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 3-phenylsulfanylpropanoate
CID 7843532
[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-naphthalen-2-ylsulfanylacetate
CID 7795706
[2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] 2-(thiophen-2-ylmethylsulfanyl)acetate
CID 8506625
thiophen-2-ylmethyl 2-[(1,1-dioxothiolan-3-yl)amino]acetate
CID 54966659
[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(4-methoxyphenyl)sulfanylacetate
CID 8549484
2-benzylsulfanyl-N-(1,1-dioxothiolan-3-yl)acetamide
CID 4026635
[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(4-phenylphenyl)acetate
CID 7703857
[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)propanoate
CID 3525656
[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(3-chlorophenoxy)acetate
CID 7803774
[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-(4-chlorophenyl)-4-oxobutanoate
CID 8579632
[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2,2-diphenylacetate
CID 7749912

Frequently Asked Questions

What is the IUPAC name of [2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(thiophen-2-ylmethylsulfanyl)acetate?
The IUPAC name of [2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(thiophen-2-ylmethylsulfanyl)acetate (CID 8505988) is [2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(thiophen-2-ylmethylsulfanyl)acetate.
What is the SMILES notation for [2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(thiophen-2-ylmethylsulfanyl)acetate?
The canonical SMILES for [2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(thiophen-2-ylmethylsulfanyl)acetate is O=C(COC(=O)CSCc1cccs1)N[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of [2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(thiophen-2-ylmethylsulfanyl)acetate?
The InChIKey is OQVSCVMTSFRWIK-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H17NO5S3/c15-12(14-10-3-5-22(17,18)9-10)6-19-13(16)8-20-7-11-2-1-4-21-11/h1-2,4,10H,3,5-9H2,(H,14,15)/t10-/m1/s1.
What are the key properties of [2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(thiophen-2-ylmethylsulfanyl)acetate?
[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(thiophen-2-ylmethylsulfanyl)acetate has a molecular weight of 363.48 g/mol, XLogP of 0.83, 7 rotatable bonds, 1 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-(thiophen-2-ylmethylsulfanyl)acetate is sourced from PubChem (CID 8505988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).