[2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate

C16H21NO5S2 — CID 7291782

IUPAC[2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
SMILESCN(C(=O)COC(=O)c1cc2c(s1)CCCC2)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C16H21NO5S2/c1-17(12-6-7-24(20,21)10-12)15(18)9-22-16(19)14-8-11-4-2-3-5-13(11)23-14/h8,12H,2-7,9-10H2,1H3/t12-/m1/s1
InChIKeySTOUTMUGVGCIPE-GFCCVEGCSA-N
MW371.48 g/mol
LogP1.43
Rot. Bonds4

About [2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate

[2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate (PubChem CID 7291782) has the molecular formula C16H21NO5S2 and a molecular weight of 371.48 g/mol. Its IUPAC name is [2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name[2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
PubChem CID7291782
Molecular FormulaC16H21NO5S2
Molecular Weight371.48 g/mol
Exact Mass371.09
IUPAC Name[2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
SMILESCN(C(=O)COC(=O)c1cc2c(s1)CCCC2)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C16H21NO5S2/c1-17(12-6-7-24(20,21)10-12)15(18)9-22-16(19)14-8-11-4-2-3-5-13(11)23-14/h8,12H,2-7,9-10H2,1H3/t12-/m1/s1
InChIKeySTOUTMUGVGCIPE-GFCCVEGCSA-N
XLogP1.43
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.48
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate with MolForge

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Related Compounds

N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide
CID 40819551
[2-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] (5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 2512051
[2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] (5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 2512054
[2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 4H-thieno[3,2-c]chromene-2-carboxylate
CID 41188116
[2-[[(3R)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]-2-oxoethyl] (5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 2124144
[2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 3-fluorobenzoate
CID 2523853
[2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 3,5-dimethoxybenzoate
CID 7727165
[2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 3-methoxybenzoate
CID 7703025
[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 4-iodobenzoate
CID 3956994
[2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] anthracene-9-carboxylate
CID 7786570
[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate
CID 4538293
[2-[cyclopentyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 1-benzothiophene-2-carboxylate
CID 8835243

Frequently Asked Questions

What is the IUPAC name of [2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?
The IUPAC name of [2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate (CID 7291782) is [2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate.
What is the SMILES notation for [2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?
The canonical SMILES for [2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate is CN(C(=O)COC(=O)c1cc2c(s1)CCCC2)[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of [2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?
The InChIKey is STOUTMUGVGCIPE-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H21NO5S2/c1-17(12-6-7-24(20,21)10-12)15(18)9-22-16(19)14-8-11-4-2-3-5-13(11)23-14/h8,12H,2-7,9-10H2,1H3/t12-/m1/s1.
What are the key properties of [2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?
[2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate has a molecular weight of 371.48 g/mol, XLogP of 1.43, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 7291782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).