[2-(3-methyl-1-benzothiophen-2-yl)-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetate

C17H18O5S3 — CID 9477160

IUPAC[2-(3-methyl-1-benzothiophen-2-yl)-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetate
SMILESCc1c(C(=O)COC(=O)CS[C@@H]2CCS(=O)(=O)C2)sc2ccccc12
InChIInChI=1S/C17H18O5S3/c1-11-13-4-2-3-5-15(13)24-17(11)14(18)8-22-16(19)9-23-12-6-7-25(20,21)10-12/h2-5,12H,6-10H2,1H3/t12-/m1/s1
InChIKeyUJUBVMYPOBKLDP-GFCCVEGCSA-N
MW398.53 g/mol
LogP2.86
Rot. Bonds6

About [2-(3-methyl-1-benzothiophen-2-yl)-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetate

[2-(3-methyl-1-benzothiophen-2-yl)-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetate (PubChem CID 9477160) has the molecular formula C17H18O5S3 and a molecular weight of 398.53 g/mol. Its IUPAC name is [2-(3-methyl-1-benzothiophen-2-yl)-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetate.

Molecular Properties

Compound Name[2-(3-methyl-1-benzothiophen-2-yl)-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetate
PubChem CID9477160
Molecular FormulaC17H18O5S3
Molecular Weight398.53 g/mol
Exact Mass398.03
IUPAC Name[2-(3-methyl-1-benzothiophen-2-yl)-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetate
SMILESCc1c(C(=O)COC(=O)CS[C@@H]2CCS(=O)(=O)C2)sc2ccccc12
InChIInChI=1S/C17H18O5S3/c1-11-13-4-2-3-5-15(13)24-17(11)14(18)8-22-16(19)9-23-12-6-7-25(20,21)10-12/h2-5,12H,6-10H2,1H3/t12-/m1/s1
InChIKeyUJUBVMYPOBKLDP-GFCCVEGCSA-N
XLogP2.86
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.53
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [2-(3-methyl-1-benzothiophen-2-yl)-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetate with MolForge

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Related Compounds

[2-(naphthalen-1-ylamino)-2-oxoethyl] 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylacetate
CID 8668193
ethyl 2-(1,1-dioxothiolan-3-yl)sulfanylacetate
CID 78912204
[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-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylacetate
CID 8668215
[2-(2,6-dichloroanilino)-2-oxoethyl] 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylacetate
CID 8668258
[(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 3-methyl-1-benzothiophene-2-carboxylate
CID 8666683
[2-(2,4-dimethylanilino)-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetate
CID 8668228
[2-(3-methyl-1-benzothiophen-2-yl)-2-oxoethyl] 3-(3,5-dimethylpyrazol-1-yl)propanoate
CID 55561936
[2-(4-fluoroanilino)-2-oxoethyl] 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylacetate
CID 8668141
[2-(3-methyl-1-benzothiophen-2-yl)-2-oxoethyl] furan-2-carboxylate
CID 40755914
[2-[4-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetate
CID 8668148

Frequently Asked Questions

What is the IUPAC name of [2-(3-methyl-1-benzothiophen-2-yl)-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetate?
The IUPAC name of [2-(3-methyl-1-benzothiophen-2-yl)-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetate (CID 9477160) is [2-(3-methyl-1-benzothiophen-2-yl)-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetate.
What is the SMILES notation for [2-(3-methyl-1-benzothiophen-2-yl)-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetate?
The canonical SMILES for [2-(3-methyl-1-benzothiophen-2-yl)-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetate is Cc1c(C(=O)COC(=O)CS[C@@H]2CCS(=O)(=O)C2)sc2ccccc12.
What is the InChIKey of [2-(3-methyl-1-benzothiophen-2-yl)-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetate?
The InChIKey is UJUBVMYPOBKLDP-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H18O5S3/c1-11-13-4-2-3-5-15(13)24-17(11)14(18)8-22-16(19)9-23-12-6-7-25(20,21)10-12/h2-5,12H,6-10H2,1H3/t12-/m1/s1.
What are the key properties of [2-(3-methyl-1-benzothiophen-2-yl)-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetate?
[2-(3-methyl-1-benzothiophen-2-yl)-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetate has a molecular weight of 398.53 g/mol, XLogP of 2.86, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-methyl-1-benzothiophen-2-yl)-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetate is sourced from PubChem (CID 9477160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).