[2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 1-benzothiophene-2-carboxylate

C20H17NO5S — CID 8508448

IUPAC[2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 1-benzothiophene-2-carboxylate
SMILESC[C@H](NC(=O)COC(=O)c1cc2ccccc2s1)c1ccc2c(c1)OCO2
InChIInChI=1S/C20H17NO5S/c1-12(13-6-7-15-16(8-13)26-11-25-15)21-19(22)10-24-20(23)18-9-14-4-2-3-5-17(14)27-18/h2-9,12H,10-11H2,1H3,(H,21,22)/t12-/m0/s1
InChIKeyIMDXFNNPMZYPOK-LBPRGKRZSA-N
MW383.43 g/mol
LogP3.66
Rot. Bonds5

About [2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 1-benzothiophene-2-carboxylate

[2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 1-benzothiophene-2-carboxylate (PubChem CID 8508448) has the molecular formula C20H17NO5S and a molecular weight of 383.43 g/mol. Its IUPAC name is [2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name[2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 1-benzothiophene-2-carboxylate
PubChem CID8508448
Molecular FormulaC20H17NO5S
Molecular Weight383.43 g/mol
Exact Mass383.08
IUPAC Name[2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 1-benzothiophene-2-carboxylate
SMILESC[C@H](NC(=O)COC(=O)c1cc2ccccc2s1)c1ccc2c(c1)OCO2
InChIInChI=1S/C20H17NO5S/c1-12(13-6-7-15-16(8-13)26-11-25-15)21-19(22)10-24-20(23)18-9-14-4-2-3-5-17(14)27-18/h2-9,12H,10-11H2,1H3,(H,21,22)/t12-/m0/s1
InChIKeyIMDXFNNPMZYPOK-LBPRGKRZSA-N
XLogP3.66
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.43
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 1-benzothiophene-2-carboxylate with MolForge

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Related Compounds

[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 1-benzothiophene-2-carboxylate
CID 7887183
[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 1-benzothiophene-2-carboxylate
CID 7887185
[2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 2-chlorobenzoate
CID 7775944
N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-1-benzothiophene-2-carboxamide
CID 55580755
[2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 2-methylsulfonylbenzoate
CID 7725533
[2-[[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 2-phenylbenzoate
CID 7554668
N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-2-methoxyacetamide
CID 35079410
[2-[1-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoethyl] 3,5-dichlorobenzoate
CID 16523264
[2-[[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]-2-oxoethyl] 3-methyl-1-benzothiophene-2-carboxylate
CID 8666477
[2-[1-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoethyl] 5-methylpyrazine-2-carboxylate
CID 16524537
[2-[[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 3,5-dimethoxybenzoate
CID 8529453
[2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 1H-indazole-3-carboxylate
CID 7956607

Frequently Asked Questions

What is the IUPAC name of [2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 1-benzothiophene-2-carboxylate?
The IUPAC name of [2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 1-benzothiophene-2-carboxylate (CID 8508448) is [2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 1-benzothiophene-2-carboxylate.
What is the SMILES notation for [2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 1-benzothiophene-2-carboxylate?
The canonical SMILES for [2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 1-benzothiophene-2-carboxylate is C[C@H](NC(=O)COC(=O)c1cc2ccccc2s1)c1ccc2c(c1)OCO2.
What is the InChIKey of [2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 1-benzothiophene-2-carboxylate?
The InChIKey is IMDXFNNPMZYPOK-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H17NO5S/c1-12(13-6-7-15-16(8-13)26-11-25-15)21-19(22)10-24-20(23)18-9-14-4-2-3-5-17(14)27-18/h2-9,12H,10-11H2,1H3,(H,21,22)/t12-/m0/s1.
What are the key properties of [2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 1-benzothiophene-2-carboxylate?
[2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 1-benzothiophene-2-carboxylate has a molecular weight of 383.43 g/mol, XLogP of 3.66, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 1-benzothiophene-2-carboxylate is sourced from PubChem (CID 8508448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).