[(1R)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] 4-fluoro-1-benzothiophene-2-carboxylate

C20H16FNO3S — CID 8602110

IUPAC[(1R)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] 4-fluoro-1-benzothiophene-2-carboxylate
SMILESO=C(O[C@@H](C(=O)NC1CC1)c1ccccc1)c1cc2c(F)cccc2s1
InChIInChI=1S/C20H16FNO3S/c21-15-7-4-8-16-14(15)11-17(26-16)20(24)25-18(12-5-2-1-3-6-12)19(23)22-13-9-10-13/h1-8,11,13,18H,9-10H2,(H,22,23)/t18-/m1/s1
InChIKeySREPICQYLHGQGG-GOSISDBHSA-N
MW369.42 g/mol
LogP4.22
Rot. Bonds5

About [(1R)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] 4-fluoro-1-benzothiophene-2-carboxylate

[(1R)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] 4-fluoro-1-benzothiophene-2-carboxylate (PubChem CID 8602110) has the molecular formula C20H16FNO3S and a molecular weight of 369.42 g/mol. Its IUPAC name is [(1R)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] 4-fluoro-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name[(1R)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] 4-fluoro-1-benzothiophene-2-carboxylate
PubChem CID8602110
Molecular FormulaC20H16FNO3S
Molecular Weight369.42 g/mol
Exact Mass369.08
IUPAC Name[(1R)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] 4-fluoro-1-benzothiophene-2-carboxylate
SMILESO=C(O[C@@H](C(=O)NC1CC1)c1ccccc1)c1cc2c(F)cccc2s1
InChIInChI=1S/C20H16FNO3S/c21-15-7-4-8-16-14(15)11-17(26-16)20(24)25-18(12-5-2-1-3-6-12)19(23)22-13-9-10-13/h1-8,11,13,18H,9-10H2,(H,22,23)/t18-/m1/s1
InChIKeySREPICQYLHGQGG-GOSISDBHSA-N
XLogP4.22
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(1R)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] 4-fluoro-1-benzothiophene-2-carboxylate with MolForge

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Related Compounds

[(1R)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] 3-(trifluoromethyl)benzoate
CID 9415903
[(1R)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] 3-(2-fluorophenyl)propanoate
CID 8514509
[(1R)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] 2-amino-1,3-benzothiazole-6-carboxylate
CID 40690254
[(1R)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] 4-(trifluoromethyl)benzoate
CID 9415143
[(1R)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] 2-(thiophene-2-carbonyl)benzoate
CID 8835492
[(1R)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] (2S)-2-hydroxy-2-phenylacetate
CID 9414934
4-fluoro-N-(3-methylcyclopentyl)-1-benzothiophene-2-carboxamide
CID 114549931
[2-(cyclopropylamino)-2-oxo-1-phenylethyl] 3-(diethylsulfamoyl)-4-fluorobenzoate
CID 55390148
[2-(cyclopropylamino)-2-oxo-1-phenylethyl] 4-ethylbenzoate
CID 18198888
[(1S)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] 2-methoxybenzoate
CID 9414572
[2-(cyclopropylamino)-2-oxo-1-phenylethyl] 2,5-dimethylfuran-3-carboxylate
CID 18198939
(2S)-N-cyclopropyl-2-methoxy-2-phenylacetamide
CID 958449

Frequently Asked Questions

What is the IUPAC name of [(1R)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] 4-fluoro-1-benzothiophene-2-carboxylate?
The IUPAC name of [(1R)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] 4-fluoro-1-benzothiophene-2-carboxylate (CID 8602110) is [(1R)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] 4-fluoro-1-benzothiophene-2-carboxylate.
What is the SMILES notation for [(1R)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] 4-fluoro-1-benzothiophene-2-carboxylate?
The canonical SMILES for [(1R)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] 4-fluoro-1-benzothiophene-2-carboxylate is O=C(O[C@@H](C(=O)NC1CC1)c1ccccc1)c1cc2c(F)cccc2s1.
What is the InChIKey of [(1R)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] 4-fluoro-1-benzothiophene-2-carboxylate?
The InChIKey is SREPICQYLHGQGG-GOSISDBHSA-N. The full InChI is InChI=1S/C20H16FNO3S/c21-15-7-4-8-16-14(15)11-17(26-16)20(24)25-18(12-5-2-1-3-6-12)19(23)22-13-9-10-13/h1-8,11,13,18H,9-10H2,(H,22,23)/t18-/m1/s1.
What are the key properties of [(1R)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] 4-fluoro-1-benzothiophene-2-carboxylate?
[(1R)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] 4-fluoro-1-benzothiophene-2-carboxylate has a molecular weight of 369.42 g/mol, XLogP of 4.22, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] 4-fluoro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 8602110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).