[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 3-methyl-1-benzothiophene-2-carboxylate

C21H19NO5S — CID 8666319

IUPAC[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 3-methyl-1-benzothiophene-2-carboxylate
SMILESCc1c(C(=O)O[C@@H](C)C(=O)NCc2ccc3c(c2)OCO3)sc2ccccc12
InChIInChI=1S/C21H19NO5S/c1-12-15-5-3-4-6-18(15)28-19(12)21(24)27-13(2)20(23)22-10-14-7-8-16-17(9-14)26-11-25-16/h3-9,13H,10-11H2,1-2H3,(H,22,23)/t13-/m0/s1
InChIKeyBKBCHZRWZJMVQI-ZDUSSCGKSA-N
MW397.45 g/mol
LogP3.80
Rot. Bonds5

About [(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 3-methyl-1-benzothiophene-2-carboxylate

[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 3-methyl-1-benzothiophene-2-carboxylate (PubChem CID 8666319) has the molecular formula C21H19NO5S and a molecular weight of 397.45 g/mol. Its IUPAC name is [(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 3-methyl-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 3-methyl-1-benzothiophene-2-carboxylate
PubChem CID8666319
Molecular FormulaC21H19NO5S
Molecular Weight397.45 g/mol
Exact Mass397.10
IUPAC Name[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 3-methyl-1-benzothiophene-2-carboxylate
SMILESCc1c(C(=O)O[C@@H](C)C(=O)NCc2ccc3c(c2)OCO3)sc2ccccc12
InChIInChI=1S/C21H19NO5S/c1-12-15-5-3-4-6-18(15)28-19(12)21(24)27-13(2)20(23)22-10-14-7-8-16-17(9-14)26-11-25-16/h3-9,13H,10-11H2,1-2H3,(H,22,23)/t13-/m0/s1
InChIKeyBKBCHZRWZJMVQI-ZDUSSCGKSA-N
XLogP3.80
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.45
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 3-methyl-1-benzothiophene-2-carboxylate with MolForge

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Related Compounds

[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 3-chloro-1-benzothiophene-2-carboxylate
CID 5224305
N-(1,3-benzodioxol-5-ylmethyl)-3-methyl-1-benzothiophene-2-carboxamide
CID 8869235
[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 3,6-dichloro-1-benzothiophene-2-carboxylate
CID 2464494
[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 1,4-dihydroxynaphthalene-2-carboxylate
CID 7553047
[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-methoxybenzoate
CID 2510465
[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2,3-dimethyl-1H-indole-5-carboxylate
CID 9114355
[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-hydroxybenzoate
CID 2627685
[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-oxo-1H-quinoline-4-carboxylate
CID 2631346
[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] butanoate
CID 7796706
[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2,5-dimethylbenzoate
CID 2629844
[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-ethoxybenzoate
CID 16523862
[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 3,5-dichlorobenzoate
CID 2629706

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 3-methyl-1-benzothiophene-2-carboxylate?
The IUPAC name of [(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 3-methyl-1-benzothiophene-2-carboxylate (CID 8666319) is [(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 3-methyl-1-benzothiophene-2-carboxylate.
What is the SMILES notation for [(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 3-methyl-1-benzothiophene-2-carboxylate?
The canonical SMILES for [(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 3-methyl-1-benzothiophene-2-carboxylate is Cc1c(C(=O)O[C@@H](C)C(=O)NCc2ccc3c(c2)OCO3)sc2ccccc12.
What is the InChIKey of [(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 3-methyl-1-benzothiophene-2-carboxylate?
The InChIKey is BKBCHZRWZJMVQI-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H19NO5S/c1-12-15-5-3-4-6-18(15)28-19(12)21(24)27-13(2)20(23)22-10-14-7-8-16-17(9-14)26-11-25-16/h3-9,13H,10-11H2,1-2H3,(H,22,23)/t13-/m0/s1.
What are the key properties of [(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 3-methyl-1-benzothiophene-2-carboxylate?
[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 3-methyl-1-benzothiophene-2-carboxylate has a molecular weight of 397.45 g/mol, XLogP of 3.80, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 3-methyl-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 8666319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).