[(2R)-1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 1-benzothiophene-2-carboxylate

C20H18FNO3S — CID 8508513

IUPAC[(2R)-1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 1-benzothiophene-2-carboxylate
SMILESC[C@@H](OC(=O)c1cc2ccccc2s1)C(=O)N(C)Cc1cccc(F)c1
InChIInChI=1S/C20H18FNO3S/c1-13(19(23)22(2)12-14-6-5-8-16(21)10-14)25-20(24)18-11-15-7-3-4-9-17(15)26-18/h3-11,13H,12H2,1-2H3/t13-/m1/s1
InChIKeyIDGBSDAGHQQETK-CYBMUJFWSA-N
MW371.43 g/mol
LogP4.24
Rot. Bonds5

About [(2R)-1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 1-benzothiophene-2-carboxylate

[(2R)-1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 1-benzothiophene-2-carboxylate (PubChem CID 8508513) has the molecular formula C20H18FNO3S and a molecular weight of 371.43 g/mol. Its IUPAC name is [(2R)-1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name[(2R)-1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 1-benzothiophene-2-carboxylate
PubChem CID8508513
Molecular FormulaC20H18FNO3S
Molecular Weight371.43 g/mol
Exact Mass371.10
IUPAC Name[(2R)-1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 1-benzothiophene-2-carboxylate
SMILESC[C@@H](OC(=O)c1cc2ccccc2s1)C(=O)N(C)Cc1cccc(F)c1
InChIInChI=1S/C20H18FNO3S/c1-13(19(23)22(2)12-14-6-5-8-16(21)10-14)25-20(24)18-11-15-7-3-4-9-17(15)26-18/h3-11,13H,12H2,1-2H3/t13-/m1/s1
InChIKeyIDGBSDAGHQQETK-CYBMUJFWSA-N
XLogP4.24
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.43
LogP ≤ 54.24
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
[1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 3,6-dichloropyridine-2-carboxylate
CID 55374009
[(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 1-benzothiophene-2-carboxylate
CID 8508380
2-ethoxy-N-[(3-fluorophenyl)methyl]-N-methylpropanamide
CID 86985470
[(2S)-1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 3-amino-4-ethylbenzoate
CID 95788331
[1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] (E)-3-(2-fluorophenyl)prop-2-enoate
CID 43028676
[1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 2-(2-chlorophenyl)acetate
CID 55374090
[1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 3-(dimethylsulfamoyl)benzoate
CID 46813893
[1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 5-[(4-fluorophenoxy)methyl]furan-2-carboxylate
CID 46814083
[1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 4-chloro-3-(dimethylsulfamoyl)benzoate
CID 55373351
[1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 2,3-dimethyl-1H-indole-5-carboxylate
CID 46814706
1-(1-benzothiophen-2-yl)-2-(3-fluorophenyl)ethanone
CID 61406420

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 1-benzothiophene-2-carboxylate?
The IUPAC name of [(2R)-1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 1-benzothiophene-2-carboxylate (CID 8508513) is [(2R)-1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 1-benzothiophene-2-carboxylate.
What is the SMILES notation for [(2R)-1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 1-benzothiophene-2-carboxylate?
The canonical SMILES for [(2R)-1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 1-benzothiophene-2-carboxylate is C[C@@H](OC(=O)c1cc2ccccc2s1)C(=O)N(C)Cc1cccc(F)c1.
What is the InChIKey of [(2R)-1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 1-benzothiophene-2-carboxylate?
The InChIKey is IDGBSDAGHQQETK-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H18FNO3S/c1-13(19(23)22(2)12-14-6-5-8-16(21)10-14)25-20(24)18-11-15-7-3-4-9-17(15)26-18/h3-11,13H,12H2,1-2H3/t13-/m1/s1.
What are the key properties of [(2R)-1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 1-benzothiophene-2-carboxylate?
[(2R)-1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 1-benzothiophene-2-carboxylate has a molecular weight of 371.43 g/mol, XLogP of 4.24, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 1-benzothiophene-2-carboxylate is sourced from PubChem (CID 8508513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).