[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 3,6-dichloro-1-benzothiophene-2-carboxylate

C20H15Cl2NO5S — CID 2464494

IUPAC[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 3,6-dichloro-1-benzothiophene-2-carboxylate
SMILESC[C@@H](OC(=O)c1sc2cc(Cl)ccc2c1Cl)C(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C20H15Cl2NO5S/c1-10(19(24)23-8-11-2-5-14-15(6-11)27-9-26-14)28-20(25)18-17(22)13-4-3-12(21)7-16(13)29-18/h2-7,10H,8-9H2,1H3,(H,23,24)/t10-/m1/s1
InChIKeyFQQVLMZTDRKBOH-SNVBAGLBSA-N
MW452.32 g/mol
LogP4.80
Rot. Bonds5

About [(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 3,6-dichloro-1-benzothiophene-2-carboxylate

[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 3,6-dichloro-1-benzothiophene-2-carboxylate (PubChem CID 2464494) has the molecular formula C20H15Cl2NO5S and a molecular weight of 452.32 g/mol. Its IUPAC name is [(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 3,6-dichloro-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 3,6-dichloro-1-benzothiophene-2-carboxylate
PubChem CID2464494
Molecular FormulaC20H15Cl2NO5S
Molecular Weight452.32 g/mol
Exact Mass451.00
IUPAC Name[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 3,6-dichloro-1-benzothiophene-2-carboxylate
SMILESC[C@@H](OC(=O)c1sc2cc(Cl)ccc2c1Cl)C(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C20H15Cl2NO5S/c1-10(19(24)23-8-11-2-5-14-15(6-11)27-9-26-14)28-20(25)18-17(22)13-4-3-12(21)7-16(13)29-18/h2-7,10H,8-9H2,1H3,(H,23,24)/t10-/m1/s1
InChIKeyFQQVLMZTDRKBOH-SNVBAGLBSA-N
XLogP4.80
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.32
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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)-3,6-dichloro-1-benzothiophene-2-carboxamide
CID 1192955
[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-chlorobenzoate
CID 2629283
[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 3-methyl-1-benzothiophene-2-carboxylate
CID 8666319
[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 3,5-dichlorobenzoate
CID 2629706
[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-(4-chlorophenyl)acetate
CID 3613067
[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-chloro-4,5-difluorobenzoate
CID 3993953
[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 3,6-dichloro-1-benzothiophene-2-carboxylate
CID 7824921
[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-(4-chlorobenzoyl)benzoate
CID 4802993
[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] (2R)-2-(4-chlorophenoxy)propanoate
CID 8866127
[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] (2S)-2-(4-chlorophenoxy)propanoate
CID 8866136
[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-methoxybenzoate
CID 2510465

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 3,6-dichloro-1-benzothiophene-2-carboxylate?
The IUPAC name of [(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 3,6-dichloro-1-benzothiophene-2-carboxylate (CID 2464494) is [(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 3,6-dichloro-1-benzothiophene-2-carboxylate.
What is the SMILES notation for [(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 3,6-dichloro-1-benzothiophene-2-carboxylate?
The canonical SMILES for [(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 3,6-dichloro-1-benzothiophene-2-carboxylate is C[C@@H](OC(=O)c1sc2cc(Cl)ccc2c1Cl)C(=O)NCc1ccc2c(c1)OCO2.
What is the InChIKey of [(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 3,6-dichloro-1-benzothiophene-2-carboxylate?
The InChIKey is FQQVLMZTDRKBOH-SNVBAGLBSA-N. The full InChI is InChI=1S/C20H15Cl2NO5S/c1-10(19(24)23-8-11-2-5-14-15(6-11)27-9-26-14)28-20(25)18-17(22)13-4-3-12(21)7-16(13)29-18/h2-7,10H,8-9H2,1H3,(H,23,24)/t10-/m1/s1.
What are the key properties of [(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 3,6-dichloro-1-benzothiophene-2-carboxylate?
[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 3,6-dichloro-1-benzothiophene-2-carboxylate has a molecular weight of 452.32 g/mol, XLogP of 4.80, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 3,6-dichloro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 2464494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).