[(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzoate

C21H22FNO5S — CID 7605624

IUPAC[(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzoate
SMILESCOCCNC(=O)CSc1ccccc1C(=O)O[C@@H](C)C(=O)c1ccc(F)cc1
InChIInChI=1S/C21H22FNO5S/c1-14(20(25)15-7-9-16(22)10-8-15)28-21(26)17-5-3-4-6-18(17)29-13-19(24)23-11-12-27-2/h3-10,14H,11-13H2,1-2H3,(H,23,24)/t14-/m0/s1
InChIKeyPKJMPBJAFPTSOQ-AWEZNQCLSA-N
MW419.47 g/mol
LogP3.11
Rot. Bonds10

About [(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzoate

[(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzoate (PubChem CID 7605624) has the molecular formula C21H22FNO5S and a molecular weight of 419.47 g/mol. Its IUPAC name is [(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzoate.

Molecular Properties

Compound Name[(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzoate
PubChem CID7605624
Molecular FormulaC21H22FNO5S
Molecular Weight419.47 g/mol
Exact Mass419.12
IUPAC Name[(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzoate
SMILESCOCCNC(=O)CSc1ccccc1C(=O)O[C@@H](C)C(=O)c1ccc(F)cc1
InChIInChI=1S/C21H22FNO5S/c1-14(20(25)15-7-9-16(22)10-8-15)28-21(26)17-5-3-4-6-18(17)29-13-19(24)23-11-12-27-2/h3-10,14H,11-13H2,1-2H3,(H,23,24)/t14-/m0/s1
InChIKeyPKJMPBJAFPTSOQ-AWEZNQCLSA-N
XLogP3.11
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.47
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzoate
CID 7605429
(1-morpholin-4-yl-1-oxopropan-2-yl) 2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzoate
CID 55308740
[1-(3-methoxyanilino)-1-oxopropan-2-yl] 2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzoate
CID 42975745
2-propan-2-yloxyethyl 2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzoate
CID 55356954
2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanyl-N-(1-phenylethyl)benzamide
CID 55334460
[2-(4-methoxyphenyl)-2-oxoethyl] 2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzoate
CID 42986577
2-(2-amino-4-fluorophenyl)sulfanyl-N-(2-methoxyethyl)acetamide
CID 43304176
2-(2-chlorophenyl)sulfanyl-N-(2-methoxyethyl)acetamide
CID 112778862
N-(2-amino-2-methylpropyl)-2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzamide;hydrochloride
CID 119627706
N-[4-(tert-butylcarbamoyl)phenyl]-2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzamide
CID 38254442
N-(4-iodophenyl)-2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzamide
CID 55342144
[(2R)-1-(4-chlorophenyl)-1-oxopropan-2-yl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate
CID 9066836

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzoate?
The IUPAC name of [(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzoate (CID 7605624) is [(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzoate.
What is the SMILES notation for [(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzoate?
The canonical SMILES for [(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzoate is COCCNC(=O)CSc1ccccc1C(=O)O[C@@H](C)C(=O)c1ccc(F)cc1.
What is the InChIKey of [(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzoate?
The InChIKey is PKJMPBJAFPTSOQ-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H22FNO5S/c1-14(20(25)15-7-9-16(22)10-8-15)28-21(26)17-5-3-4-6-18(17)29-13-19(24)23-11-12-27-2/h3-10,14H,11-13H2,1-2H3,(H,23,24)/t14-/m0/s1.
What are the key properties of [(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzoate?
[(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzoate has a molecular weight of 419.47 g/mol, XLogP of 3.11, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzoate is sourced from PubChem (CID 7605624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).