[1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 3-methyl-1-benzothiophene-2-carboxylate

C21H21NO3S — CID 55426584

IUPAC[1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 3-methyl-1-benzothiophene-2-carboxylate
SMILESCc1c(C(=O)OC(C)C(=O)N(C)Cc2ccccc2)sc2ccccc12
InChIInChI=1S/C21H21NO3S/c1-14-17-11-7-8-12-18(17)26-19(14)21(24)25-15(2)20(23)22(3)13-16-9-5-4-6-10-16/h4-12,15H,13H2,1-3H3
InChIKeyYCIMRTQHGYZBMQ-UHFFFAOYSA-N
MW367.47 g/mol
LogP4.41
Rot. Bonds5

About [1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 3-methyl-1-benzothiophene-2-carboxylate

[1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 3-methyl-1-benzothiophene-2-carboxylate (PubChem CID 55426584) has the molecular formula C21H21NO3S and a molecular weight of 367.47 g/mol. Its IUPAC name is [1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 3-methyl-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name[1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 3-methyl-1-benzothiophene-2-carboxylate
PubChem CID55426584
Molecular FormulaC21H21NO3S
Molecular Weight367.47 g/mol
Exact Mass367.12
IUPAC Name[1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 3-methyl-1-benzothiophene-2-carboxylate
SMILESCc1c(C(=O)OC(C)C(=O)N(C)Cc2ccccc2)sc2ccccc12
InChIInChI=1S/C21H21NO3S/c1-14-17-11-7-8-12-18(17)26-19(14)21(24)25-15(2)20(23)22(3)13-16-9-5-4-6-10-16/h4-12,15H,13H2,1-3H3
InChIKeyYCIMRTQHGYZBMQ-UHFFFAOYSA-N
XLogP4.41
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.47
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(2R)-1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 3-chloro-1-benzothiophene-2-carboxylate
CID 8517600
[(2R)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate
CID 7721172
[(2S)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate
CID 7634627
[(2S)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl] (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate
CID 7721503
[(2S)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 1-hydroxynaphthalene-2-carboxylate
CID 7468162
4-O-[1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 1-O-methyl benzene-1,4-dicarboxylate
CID 42898779
[1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 4-methyl-2-thiophen-3-yl-1,3-thiazole-5-carboxylate
CID 46660459
[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3-methyl-1-benzothiophene-2-carboxylate
CID 8666160
[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 3-methyl-1-benzothiophene-2-carboxylate
CID 8666319
N-benzyl-2-methoxy-N-methylpropanamide
CID 112685507
[(2S)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 2,3,6-trichlorobenzoate
CID 7170411
[(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 3-methyl-1-benzothiophene-2-carboxylate
CID 8666759

Frequently Asked Questions

What is the IUPAC name of [1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 3-methyl-1-benzothiophene-2-carboxylate?
The IUPAC name of [1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 3-methyl-1-benzothiophene-2-carboxylate (CID 55426584) is [1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 3-methyl-1-benzothiophene-2-carboxylate.
What is the SMILES notation for [1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 3-methyl-1-benzothiophene-2-carboxylate?
The canonical SMILES for [1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 3-methyl-1-benzothiophene-2-carboxylate is Cc1c(C(=O)OC(C)C(=O)N(C)Cc2ccccc2)sc2ccccc12.
What is the InChIKey of [1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 3-methyl-1-benzothiophene-2-carboxylate?
The InChIKey is YCIMRTQHGYZBMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO3S/c1-14-17-11-7-8-12-18(17)26-19(14)21(24)25-15(2)20(23)22(3)13-16-9-5-4-6-10-16/h4-12,15H,13H2,1-3H3.
What are the key properties of [1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 3-methyl-1-benzothiophene-2-carboxylate?
[1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 3-methyl-1-benzothiophene-2-carboxylate has a molecular weight of 367.47 g/mol, XLogP of 4.41, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 3-methyl-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 55426584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).