[(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate

C19H21N3O5S — CID 2675381

IUPAC[(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate
SMILESCNC(=O)NC(=O)[C@@H](OC(=O)c1c(NC(C)=O)sc(C)c1C)c1ccccc1
InChIInChI=1S/C19H21N3O5S/c1-10-11(2)28-17(21-12(3)23)14(10)18(25)27-15(13-8-6-5-7-9-13)16(24)22-19(26)20-4/h5-9,15H,1-4H3,(H,21,23)(H2,20,22,24,26)/t15-/m0/s1
InChIKeyFEXJRCXAOAEHFW-HNNXBMFYSA-N
MW403.46 g/mol
LogP2.68
Rot. Bonds5

About [(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate

[(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate (PubChem CID 2675381) has the molecular formula C19H21N3O5S and a molecular weight of 403.46 g/mol. Its IUPAC name is [(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate.

Molecular Properties

Compound Name[(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate
PubChem CID2675381
Molecular FormulaC19H21N3O5S
Molecular Weight403.46 g/mol
Exact Mass403.12
IUPAC Name[(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate
SMILESCNC(=O)NC(=O)[C@@H](OC(=O)c1c(NC(C)=O)sc(C)c1C)c1ccccc1
InChIInChI=1S/C19H21N3O5S/c1-10-11(2)28-17(21-12(3)23)14(10)18(25)27-15(13-8-6-5-7-9-13)16(24)22-19(26)20-4/h5-9,15H,1-4H3,(H,21,23)(H2,20,22,24,26)/t15-/m0/s1
InChIKeyFEXJRCXAOAEHFW-HNNXBMFYSA-N
XLogP2.68
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.46
LogP ≤ 52.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze [(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate with MolForge

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Related Compounds

[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate
CID 7634644
[2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate
CID 4856117
[(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 3-methyl-5-(methylamino)-1,2-thiazole-4-carboxylate
CID 27197233
[(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 3-methyl-1-benzothiophene-2-carboxylate
CID 8666353
[(1R)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 2,5-dimethylbenzoate
CID 2674912
1-O-methyl 4-O-[(1R)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] benzene-1,4-dicarboxylate
CID 7239688
[(1R)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 5-methyl-4-propylthiophene-2-carboxylate
CID 7418958
[(2S)-1-oxo-1-[[(2R)-4-phenylbutan-2-yl]amino]propan-2-yl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate
CID 7278666
[(1R)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] pyridine-4-carboxylate
CID 7478175
[(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 2-ethyl-3-methylquinoline-4-carboxylate
CID 2675148
[(2S)-1-amino-1-oxopropan-2-yl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate
CID 2483417
propan-2-yl 2-(3,3-diphenylpropanoylamino)-4,5-dimethylthiophene-3-carboxylate
CID 4205923

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate?
The IUPAC name of [(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate (CID 2675381) is [(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate.
What is the SMILES notation for [(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate?
The canonical SMILES for [(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate is CNC(=O)NC(=O)[C@@H](OC(=O)c1c(NC(C)=O)sc(C)c1C)c1ccccc1.
What is the InChIKey of [(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate?
The InChIKey is FEXJRCXAOAEHFW-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H21N3O5S/c1-10-11(2)28-17(21-12(3)23)14(10)18(25)27-15(13-8-6-5-7-9-13)16(24)22-19(26)20-4/h5-9,15H,1-4H3,(H,21,23)(H2,20,22,24,26)/t15-/m0/s1.
What are the key properties of [(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate?
[(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate has a molecular weight of 403.46 g/mol, XLogP of 2.68, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate is sourced from PubChem (CID 2675381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).