[(2S)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 3-methyl-1-benzothiophene-2-carboxylate

C21H21NO4S — CID 8666701

IUPAC[(2S)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 3-methyl-1-benzothiophene-2-carboxylate
SMILESCOc1ccc(C)cc1NC(=O)[C@H](C)OC(=O)c1sc2ccccc2c1C
InChIInChI=1S/C21H21NO4S/c1-12-9-10-17(25-4)16(11-12)22-20(23)14(3)26-21(24)19-13(2)15-7-5-6-8-18(15)27-19/h5-11,14H,1-4H3,(H,22,23)/t14-/m0/s1
InChIKeyLFXVUWNIZQJHGV-AWEZNQCLSA-N
MW383.47 g/mol
LogP4.71
Rot. Bonds5

About [(2S)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 3-methyl-1-benzothiophene-2-carboxylate

[(2S)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 3-methyl-1-benzothiophene-2-carboxylate (PubChem CID 8666701) has the molecular formula C21H21NO4S and a molecular weight of 383.47 g/mol. Its IUPAC name is [(2S)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 3-methyl-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name[(2S)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 3-methyl-1-benzothiophene-2-carboxylate
PubChem CID8666701
Molecular FormulaC21H21NO4S
Molecular Weight383.47 g/mol
Exact Mass383.12
IUPAC Name[(2S)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 3-methyl-1-benzothiophene-2-carboxylate
SMILESCOc1ccc(C)cc1NC(=O)[C@H](C)OC(=O)c1sc2ccccc2c1C
InChIInChI=1S/C21H21NO4S/c1-12-9-10-17(25-4)16(11-12)22-20(23)14(3)26-21(24)19-13(2)15-7-5-6-8-18(15)27-19/h5-11,14H,1-4H3,(H,22,23)/t14-/m0/s1
InChIKeyLFXVUWNIZQJHGV-AWEZNQCLSA-N
XLogP4.71
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(2R)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 3-methyl-1-benzothiophene-2-carboxylate
CID 8666699
[(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 3-methyl-1-benzothiophene-2-carboxylate
CID 8666336
[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3-methyl-1-benzothiophene-2-carboxylate
CID 8666160
[(2S)-1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl] 3-methyl-1-benzothiophene-2-carboxylate
CID 8666693
[1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 5-acetylthiophene-2-carboxylate
CID 18123312
[(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 3-methyl-1-benzothiophene-2-carboxylate
CID 8666759
[(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 4-methoxynaphthalene-1-carboxylate
CID 9002983
[(2S)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-hydroxy-5-methylbenzoate
CID 8958751
[1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 1-ethylindole-3-carboxylate
CID 24520196
[1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-hydroxy-3-methoxybenzoate
CID 55418713
[(2R)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-[(S)-methylsulfinyl]benzoate
CID 11938822
[(2S)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-[(R)-methylsulfinyl]benzoate
CID 11938821

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 3-methyl-1-benzothiophene-2-carboxylate?
The IUPAC name of [(2S)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 3-methyl-1-benzothiophene-2-carboxylate (CID 8666701) is [(2S)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 3-methyl-1-benzothiophene-2-carboxylate.
What is the SMILES notation for [(2S)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 3-methyl-1-benzothiophene-2-carboxylate?
The canonical SMILES for [(2S)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 3-methyl-1-benzothiophene-2-carboxylate is COc1ccc(C)cc1NC(=O)[C@H](C)OC(=O)c1sc2ccccc2c1C.
What is the InChIKey of [(2S)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 3-methyl-1-benzothiophene-2-carboxylate?
The InChIKey is LFXVUWNIZQJHGV-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H21NO4S/c1-12-9-10-17(25-4)16(11-12)22-20(23)14(3)26-21(24)19-13(2)15-7-5-6-8-18(15)27-19/h5-11,14H,1-4H3,(H,22,23)/t14-/m0/s1.
What are the key properties of [(2S)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 3-methyl-1-benzothiophene-2-carboxylate?
[(2S)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 3-methyl-1-benzothiophene-2-carboxylate has a molecular weight of 383.47 g/mol, XLogP of 4.71, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 3-methyl-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 8666701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).