[(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 3-methyl-1-benzothiophene-2-carboxylate

C20H19NO4S — CID 8666336

IUPAC[(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 3-methyl-1-benzothiophene-2-carboxylate
SMILESCOc1cccc(NC(=O)[C@H](C)OC(=O)c2sc3ccccc3c2C)c1
InChIInChI=1S/C20H19NO4S/c1-12-16-9-4-5-10-17(16)26-18(12)20(23)25-13(2)19(22)21-14-7-6-8-15(11-14)24-3/h4-11,13H,1-3H3,(H,21,22)/t13-/m0/s1
InChIKeyWRLXYLLIYFHCPI-ZDUSSCGKSA-N
MW369.44 g/mol
LogP4.40
Rot. Bonds5

About [(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 3-methyl-1-benzothiophene-2-carboxylate

[(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 3-methyl-1-benzothiophene-2-carboxylate (PubChem CID 8666336) has the molecular formula C20H19NO4S and a molecular weight of 369.44 g/mol. Its IUPAC name is [(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 3-methyl-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name[(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 3-methyl-1-benzothiophene-2-carboxylate
PubChem CID8666336
Molecular FormulaC20H19NO4S
Molecular Weight369.44 g/mol
Exact Mass369.10
IUPAC Name[(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 3-methyl-1-benzothiophene-2-carboxylate
SMILESCOc1cccc(NC(=O)[C@H](C)OC(=O)c2sc3ccccc3c2C)c1
InChIInChI=1S/C20H19NO4S/c1-12-16-9-4-5-10-17(16)26-18(12)20(23)25-13(2)19(22)21-14-7-6-8-15(11-14)24-3/h4-11,13H,1-3H3,(H,21,22)/t13-/m0/s1
InChIKeyWRLXYLLIYFHCPI-ZDUSSCGKSA-N
XLogP4.40
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.44
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3-methyl-1-benzothiophene-2-carboxylate
CID 8666160
[(2R)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 3-methyl-1-benzothiophene-2-carboxylate
CID 8666699
[(2S)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 3-methyl-1-benzothiophene-2-carboxylate
CID 8666701
[(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 3-methylthiophene-2-carboxylate
CID 7837650
[(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 2,5-dimethylthiophene-3-carboxylate
CID 8878303
[(2R)-1-(3-methoxyanilino)-1-oxopropan-2-yl] naphthalene-1-carboxylate
CID 8707182
[(2R)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate
CID 7634659
[(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 2-methyl-4-phenyl-1,3-thiazole-5-carboxylate
CID 8618027
[(2S)-1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl] 3-methyl-1-benzothiophene-2-carboxylate
CID 8666693
[(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl] thiophene-2-carboxylate
CID 8631489
[(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 3-methyl-1-benzothiophene-2-carboxylate
CID 8666759
[(2R)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 2-fluorobenzoate
CID 7864189

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 3-methyl-1-benzothiophene-2-carboxylate?
The IUPAC name of [(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 3-methyl-1-benzothiophene-2-carboxylate (CID 8666336) is [(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 3-methyl-1-benzothiophene-2-carboxylate.
What is the SMILES notation for [(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 3-methyl-1-benzothiophene-2-carboxylate?
The canonical SMILES for [(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 3-methyl-1-benzothiophene-2-carboxylate is COc1cccc(NC(=O)[C@H](C)OC(=O)c2sc3ccccc3c2C)c1.
What is the InChIKey of [(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 3-methyl-1-benzothiophene-2-carboxylate?
The InChIKey is WRLXYLLIYFHCPI-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H19NO4S/c1-12-16-9-4-5-10-17(16)26-18(12)20(23)25-13(2)19(22)21-14-7-6-8-15(11-14)24-3/h4-11,13H,1-3H3,(H,21,22)/t13-/m0/s1.
What are the key properties of [(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 3-methyl-1-benzothiophene-2-carboxylate?
[(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 3-methyl-1-benzothiophene-2-carboxylate has a molecular weight of 369.44 g/mol, XLogP of 4.40, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 3-methyl-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 8666336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).