[2-[[(3R)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]-2-oxoethyl] 1-benzothiophene-2-carboxylate

C19H23NO5S2 — CID 8508276

IUPAC[2-[[(3R)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]-2-oxoethyl] 1-benzothiophene-2-carboxylate
SMILESCC(C)CN(C(=O)COC(=O)c1cc2ccccc2s1)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C19H23NO5S2/c1-13(2)10-20(15-7-8-27(23,24)12-15)18(21)11-25-19(22)17-9-14-5-3-4-6-16(14)26-17/h3-6,9,13,15H,7-8,10-12H2,1-2H3/t15-/m1/s1
InChIKeyWJSAWDYJIBMQOL-OAHLLOKOSA-N
MW409.53 g/mol
LogP2.73
Rot. Bonds6

About [2-[[(3R)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]-2-oxoethyl] 1-benzothiophene-2-carboxylate

[2-[[(3R)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]-2-oxoethyl] 1-benzothiophene-2-carboxylate (PubChem CID 8508276) has the molecular formula C19H23NO5S2 and a molecular weight of 409.53 g/mol. Its IUPAC name is [2-[[(3R)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]-2-oxoethyl] 1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name[2-[[(3R)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]-2-oxoethyl] 1-benzothiophene-2-carboxylate
PubChem CID8508276
Molecular FormulaC19H23NO5S2
Molecular Weight409.53 g/mol
Exact Mass409.10
IUPAC Name[2-[[(3R)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]-2-oxoethyl] 1-benzothiophene-2-carboxylate
SMILESCC(C)CN(C(=O)COC(=O)c1cc2ccccc2s1)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C19H23NO5S2/c1-13(2)10-20(15-7-8-27(23,24)12-15)18(21)11-25-19(22)17-9-14-5-3-4-6-16(14)26-17/h3-6,9,13,15H,7-8,10-12H2,1-2H3/t15-/m1/s1
InChIKeyWJSAWDYJIBMQOL-OAHLLOKOSA-N
XLogP2.73
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.53
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [2-[[(3R)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]-2-oxoethyl] 1-benzothiophene-2-carboxylate with MolForge

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Related Compounds

[2-[[(2S)-butan-2-yl]-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 1-benzothiophene-2-carboxylate
CID 8508302
[2-[[(3S)-1,1-dioxothiolan-3-yl]-(2-methoxyethyl)amino]-2-oxoethyl] 1-benzothiophene-2-carboxylate
CID 8631913
[2-[cyclopentyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 1-benzothiophene-2-carboxylate
CID 8835243
[2-[[(3S)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]-2-oxoethyl] 3-hydroxynaphthalene-2-carboxylate
CID 7812254
[2-[[(3S)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]-2-oxoethyl] naphthalene-1-carboxylate
CID 7377281
[2-[[(3S)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]-2-oxoethyl] 3-hydroxybenzoate
CID 7790152
[2-[[(3R)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]-2-oxoethyl] 3-hydroxybenzoate
CID 7790151
[1-[(1,1-dioxothiolan-3-yl)-ethylamino]-1-oxopropan-2-yl] 1-benzothiophene-2-carboxylate
CID 46625274
[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-[[(3S)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]-2-oxoethyl] 2,6-dimethoxybenzoate
CID 7726850
[2-[[(3S)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]-2-oxoethyl] 4-(dimethylamino)benzoate
CID 6600330
[2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
CID 4527985

Frequently Asked Questions

What is the IUPAC name of [2-[[(3R)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]-2-oxoethyl] 1-benzothiophene-2-carboxylate?
The IUPAC name of [2-[[(3R)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]-2-oxoethyl] 1-benzothiophene-2-carboxylate (CID 8508276) is [2-[[(3R)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]-2-oxoethyl] 1-benzothiophene-2-carboxylate.
What is the SMILES notation for [2-[[(3R)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]-2-oxoethyl] 1-benzothiophene-2-carboxylate?
The canonical SMILES for [2-[[(3R)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]-2-oxoethyl] 1-benzothiophene-2-carboxylate is CC(C)CN(C(=O)COC(=O)c1cc2ccccc2s1)[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of [2-[[(3R)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]-2-oxoethyl] 1-benzothiophene-2-carboxylate?
The InChIKey is WJSAWDYJIBMQOL-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H23NO5S2/c1-13(2)10-20(15-7-8-27(23,24)12-15)18(21)11-25-19(22)17-9-14-5-3-4-6-16(14)26-17/h3-6,9,13,15H,7-8,10-12H2,1-2H3/t15-/m1/s1.
What are the key properties of [2-[[(3R)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]-2-oxoethyl] 1-benzothiophene-2-carboxylate?
[2-[[(3R)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]-2-oxoethyl] 1-benzothiophene-2-carboxylate has a molecular weight of 409.53 g/mol, XLogP of 2.73, 6 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]-(2-methylpropyl)amino]-2-oxoethyl] 1-benzothiophene-2-carboxylate is sourced from PubChem (CID 8508276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).