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

C20H17ClFNO3S — CID 8517600

IUPAC[(2R)-1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 3-chloro-1-benzothiophene-2-carboxylate
SMILESC[C@@H](OC(=O)c1sc2ccccc2c1Cl)C(=O)N(C)Cc1cccc(F)c1
InChIInChI=1S/C20H17ClFNO3S/c1-12(19(24)23(2)11-13-6-5-7-14(22)10-13)26-20(25)18-17(21)15-8-3-4-9-16(15)27-18/h3-10,12H,11H2,1-2H3/t12-/m1/s1
InChIKeyXQKSULOPQLAVSG-GFCCVEGCSA-N
MW405.88 g/mol
LogP4.90
Rot. Bonds5

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

[(2R)-1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 3-chloro-1-benzothiophene-2-carboxylate (PubChem CID 8517600) has the molecular formula C20H17ClFNO3S and a molecular weight of 405.88 g/mol. Its IUPAC name is [(2R)-1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 3-chloro-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name[(2R)-1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 3-chloro-1-benzothiophene-2-carboxylate
PubChem CID8517600
Molecular FormulaC20H17ClFNO3S
Molecular Weight405.88 g/mol
Exact Mass405.06
IUPAC Name[(2R)-1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 3-chloro-1-benzothiophene-2-carboxylate
SMILESC[C@@H](OC(=O)c1sc2ccccc2c1Cl)C(=O)N(C)Cc1cccc(F)c1
InChIInChI=1S/C20H17ClFNO3S/c1-12(19(24)23(2)11-13-6-5-7-14(22)10-13)26-20(25)18-17(21)15-8-3-4-9-16(15)27-18/h3-10,12H,11H2,1-2H3/t12-/m1/s1
InChIKeyXQKSULOPQLAVSG-GFCCVEGCSA-N
XLogP4.90
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.88
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Related Compounds

[(2R)-1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 1-benzothiophene-2-carboxylate
CID 8508513
[1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 3-methyl-1-benzothiophene-2-carboxylate
CID 55426584
[1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 2-(2-chlorophenyl)acetate
CID 55374090
[1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 3,6-dichloropyridine-2-carboxylate
CID 55374009
[(2S)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl] (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate
CID 7721503
2-ethoxy-N-[(3-fluorophenyl)methyl]-N-methylpropanamide
CID 86985470
[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
[(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-phenylethyl 3-chloro-1-benzothiophene-2-carboxylate
CID 16528489
[1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 2-(3-chlorophenoxy)acetate
CID 55373200

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 3-chloro-1-benzothiophene-2-carboxylate?
The IUPAC name of [(2R)-1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 3-chloro-1-benzothiophene-2-carboxylate (CID 8517600) is [(2R)-1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 3-chloro-1-benzothiophene-2-carboxylate.
What is the SMILES notation for [(2R)-1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 3-chloro-1-benzothiophene-2-carboxylate?
The canonical SMILES for [(2R)-1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 3-chloro-1-benzothiophene-2-carboxylate is C[C@@H](OC(=O)c1sc2ccccc2c1Cl)C(=O)N(C)Cc1cccc(F)c1.
What is the InChIKey of [(2R)-1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 3-chloro-1-benzothiophene-2-carboxylate?
The InChIKey is XQKSULOPQLAVSG-GFCCVEGCSA-N. The full InChI is InChI=1S/C20H17ClFNO3S/c1-12(19(24)23(2)11-13-6-5-7-14(22)10-13)26-20(25)18-17(21)15-8-3-4-9-16(15)27-18/h3-10,12H,11H2,1-2H3/t12-/m1/s1.
What are the key properties of [(2R)-1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 3-chloro-1-benzothiophene-2-carboxylate?
[(2R)-1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 3-chloro-1-benzothiophene-2-carboxylate has a molecular weight of 405.88 g/mol, XLogP of 4.90, 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] 3-chloro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 8517600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).