[(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 3-methyl-1-benzothiophene-2-carboxylate

C20H18N2O4S — CID 8666353

IUPAC[(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 3-methyl-1-benzothiophene-2-carboxylate
SMILESCNC(=O)NC(=O)[C@@H](OC(=O)c1sc2ccccc2c1C)c1ccccc1
InChIInChI=1S/C20H18N2O4S/c1-12-14-10-6-7-11-15(14)27-17(12)19(24)26-16(13-8-4-3-5-9-13)18(23)22-20(25)21-2/h3-11,16H,1-2H3,(H2,21,22,23,25)/t16-/m0/s1
InChIKeyRCOYNSLLOZNARI-INIZCTEOSA-N
MW382.44 g/mol
LogP3.56
Rot. Bonds4

About [(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 3-methyl-1-benzothiophene-2-carboxylate

[(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 3-methyl-1-benzothiophene-2-carboxylate (PubChem CID 8666353) has the molecular formula C20H18N2O4S and a molecular weight of 382.44 g/mol. Its IUPAC name is [(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 3-methyl-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name[(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 3-methyl-1-benzothiophene-2-carboxylate
PubChem CID8666353
Molecular FormulaC20H18N2O4S
Molecular Weight382.44 g/mol
Exact Mass382.10
IUPAC Name[(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 3-methyl-1-benzothiophene-2-carboxylate
SMILESCNC(=O)NC(=O)[C@@H](OC(=O)c1sc2ccccc2c1C)c1ccccc1
InChIInChI=1S/C20H18N2O4S/c1-12-14-10-6-7-11-15(14)27-17(12)19(24)26-16(13-8-4-3-5-9-13)18(23)22-20(25)21-2/h3-11,16H,1-2H3,(H2,21,22,23,25)/t16-/m0/s1
InChIKeyRCOYNSLLOZNARI-INIZCTEOSA-N
XLogP3.56
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.44
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 3-methyl-1-benzothiophene-2-carboxylate with MolForge

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Related Compounds

[(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 3-methyl-1-benzothiophene-2-carboxylate
CID 8666759
[(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate
CID 2675381
1-O-methyl 4-O-[(1R)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] benzene-1,4-dicarboxylate
CID 7239688
[(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 2-ethyl-3-methylquinoline-4-carboxylate
CID 2675148
[(1R)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] pyridine-4-carboxylate
CID 7478175
[(1R)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 2,5-dimethylbenzoate
CID 2674912
[(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 3-methyl-5-(methylamino)-1,2-thiazole-4-carboxylate
CID 27197233
[(1R)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 5-nitrothiophene-2-carboxylate
CID 9364406
[(2S)-1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] 3-methyl-1-benzothiophene-2-carboxylate
CID 8666760
[(1R)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 5-methyl-4-propylthiophene-2-carboxylate
CID 7418958
[(1R)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] naphthalene-2-carboxylate
CID 2674820
[2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 4-(5-methylthiophen-2-yl)-4-oxobutanoate
CID 46811429

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 3-methyl-1-benzothiophene-2-carboxylate?
The IUPAC name of [(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 3-methyl-1-benzothiophene-2-carboxylate (CID 8666353) is [(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 3-methyl-1-benzothiophene-2-carboxylate.
What is the SMILES notation for [(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 3-methyl-1-benzothiophene-2-carboxylate?
The canonical SMILES for [(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 3-methyl-1-benzothiophene-2-carboxylate is CNC(=O)NC(=O)[C@@H](OC(=O)c1sc2ccccc2c1C)c1ccccc1.
What is the InChIKey of [(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 3-methyl-1-benzothiophene-2-carboxylate?
The InChIKey is RCOYNSLLOZNARI-INIZCTEOSA-N. The full InChI is InChI=1S/C20H18N2O4S/c1-12-14-10-6-7-11-15(14)27-17(12)19(24)26-16(13-8-4-3-5-9-13)18(23)22-20(25)21-2/h3-11,16H,1-2H3,(H2,21,22,23,25)/t16-/m0/s1.
What are the key properties of [(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 3-methyl-1-benzothiophene-2-carboxylate?
[(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 3-methyl-1-benzothiophene-2-carboxylate has a molecular weight of 382.44 g/mol, XLogP of 3.56, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 3-methyl-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 8666353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).