[1-oxo-1-(1-phenylethylamino)propan-2-yl] 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate

C22H21ClN2O4S — CID 42975697

IUPAC[1-oxo-1-(1-phenylethylamino)propan-2-yl] 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate
SMILESCC(OC(=O)CNC(=O)c1sc2ccccc2c1Cl)C(=O)NC(C)c1ccccc1
InChIInChI=1S/C22H21ClN2O4S/c1-13(15-8-4-3-5-9-15)25-21(27)14(2)29-18(26)12-24-22(28)20-19(23)16-10-6-7-11-17(16)30-20/h3-11,13-14H,12H2,1-2H3,(H,24,28)(H,25,27)
InChIKeyGKJSSXNCMFMIQK-UHFFFAOYSA-N
MW444.94 g/mol
LogP4.09
Rot. Bonds7

About [1-oxo-1-(1-phenylethylamino)propan-2-yl] 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate

[1-oxo-1-(1-phenylethylamino)propan-2-yl] 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate (PubChem CID 42975697) has the molecular formula C22H21ClN2O4S and a molecular weight of 444.94 g/mol. Its IUPAC name is [1-oxo-1-(1-phenylethylamino)propan-2-yl] 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate.

Molecular Properties

Compound Name[1-oxo-1-(1-phenylethylamino)propan-2-yl] 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate
PubChem CID42975697
Molecular FormulaC22H21ClN2O4S
Molecular Weight444.94 g/mol
Exact Mass444.09
IUPAC Name[1-oxo-1-(1-phenylethylamino)propan-2-yl] 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate
SMILESCC(OC(=O)CNC(=O)c1sc2ccccc2c1Cl)C(=O)NC(C)c1ccccc1
InChIInChI=1S/C22H21ClN2O4S/c1-13(15-8-4-3-5-9-15)25-21(27)14(2)29-18(26)12-24-22(28)20-19(23)16-10-6-7-11-17(16)30-20/h3-11,13-14H,12H2,1-2H3,(H,24,28)(H,25,27)
InChIKeyGKJSSXNCMFMIQK-UHFFFAOYSA-N
XLogP4.09
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.94
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [1-oxo-1-(1-phenylethylamino)propan-2-yl] 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate with MolForge

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Related Compounds

[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate
CID 7170519
[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate
CID 2563938
[1-(cyclopentylamino)-1-oxopropan-2-yl] 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate
CID 3954944
[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate
CID 4875391
ethyl 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate
CID 2166794
[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate
CID 41308917
3-[(3-chloro-1-benzothiophene-2-carbonyl)amino]butanoic acid
CID 43240664
(2-methylphenyl)methyl 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate
CID 16577291
[2-[methyl(propan-2-yl)amino]-2-oxoethyl] 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate
CID 55398611
(3,3-dimethyl-2-oxobutyl) 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate
CID 7170526
1-phenylethyl 3-chloro-1-benzothiophene-2-carboxylate
CID 16528489
3-chloro-N-(2-chloroprop-2-enyl)-1-benzothiophene-2-carboxamide
CID 115636900

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-(1-phenylethylamino)propan-2-yl] 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate?
The IUPAC name of [1-oxo-1-(1-phenylethylamino)propan-2-yl] 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate (CID 42975697) is [1-oxo-1-(1-phenylethylamino)propan-2-yl] 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate.
What is the SMILES notation for [1-oxo-1-(1-phenylethylamino)propan-2-yl] 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate?
The canonical SMILES for [1-oxo-1-(1-phenylethylamino)propan-2-yl] 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate is CC(OC(=O)CNC(=O)c1sc2ccccc2c1Cl)C(=O)NC(C)c1ccccc1.
What is the InChIKey of [1-oxo-1-(1-phenylethylamino)propan-2-yl] 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate?
The InChIKey is GKJSSXNCMFMIQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN2O4S/c1-13(15-8-4-3-5-9-15)25-21(27)14(2)29-18(26)12-24-22(28)20-19(23)16-10-6-7-11-17(16)30-20/h3-11,13-14H,12H2,1-2H3,(H,24,28)(H,25,27).
What are the key properties of [1-oxo-1-(1-phenylethylamino)propan-2-yl] 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate?
[1-oxo-1-(1-phenylethylamino)propan-2-yl] 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate has a molecular weight of 444.94 g/mol, XLogP of 4.09, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-(1-phenylethylamino)propan-2-yl] 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate is sourced from PubChem (CID 42975697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).