2-[(3S)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-N-(4-methoxyphenyl)acetamide

C19H17FN2O4S — CID 1299581

IUPAC2-[(3S)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-N-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(NC(=O)CS[C@H]2CC(=O)N(c3ccc(F)cc3)C2=O)cc1
InChIInChI=1S/C19H17FN2O4S/c1-26-15-8-4-13(5-9-15)21-17(23)11-27-16-10-18(24)22(19(16)25)14-6-2-12(20)3-7-14/h2-9,16H,10-11H2,1H3,(H,21,23)/t16-/m0/s1
InChIKeyHTCJIOQIQIHXCN-INIZCTEOSA-N
MW388.42 g/mol
LogP2.84
Rot. Bonds6

About 2-[(3S)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-N-(4-methoxyphenyl)acetamide

2-[(3S)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-N-(4-methoxyphenyl)acetamide (PubChem CID 1299581) has the molecular formula C19H17FN2O4S and a molecular weight of 388.42 g/mol. Its IUPAC name is 2-[(3S)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-N-(4-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[(3S)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-N-(4-methoxyphenyl)acetamide
PubChem CID1299581
Molecular FormulaC19H17FN2O4S
Molecular Weight388.42 g/mol
Exact Mass388.09
IUPAC Name2-[(3S)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-N-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(NC(=O)CS[C@H]2CC(=O)N(c3ccc(F)cc3)C2=O)cc1
InChIInChI=1S/C19H17FN2O4S/c1-26-15-8-4-13(5-9-15)21-17(23)11-27-16-10-18(24)22(19(16)25)14-6-2-12(20)3-7-14/h2-9,16H,10-11H2,1H3,(H,21,23)/t16-/m0/s1
InChIKeyHTCJIOQIQIHXCN-INIZCTEOSA-N
XLogP2.84
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.42
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(4-chlorophenyl)-2-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetamide
CID 3967367
N-(3,4-dimethylphenyl)-2-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetamide
CID 2964679
2-[(3R)-1-(3,4-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-N-(4-methoxyphenyl)acetamide
CID 2237156
2-(2,5-dioxo-1-phenylpyrrolidin-3-yl)sulfanyl-N-(4-fluorophenyl)acetamide
CID 3106521
ethyl 4-[(3R)-3-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate
CID 6975639
N-(2-methoxyphenyl)-2-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetamide
CID 66489073
N-(4-methylphenyl)-2-[(3R)-1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetamide
CID 2146860
2-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-N-(3-methoxyphenyl)acetamide
CID 2964691
2-[(3R)-2,5-dioxo-1-phenylpyrrolidin-3-yl]sulfanyl-N-(4-ethoxyphenyl)acetamide
CID 1243819
N-(4-bromophenyl)-2-[(3R)-1-(3-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetamide
CID 1365004
N-(4-butylphenyl)-3-[(3R)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanamide
CID 92514907
2-[(3R)-2,5-dioxo-1-phenylpyrrolidin-3-yl]sulfanyl-N-phenylacetamide
CID 709521

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-N-(4-methoxyphenyl)acetamide?
The IUPAC name of 2-[(3S)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-N-(4-methoxyphenyl)acetamide (CID 1299581) is 2-[(3S)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-N-(4-methoxyphenyl)acetamide.
What is the SMILES notation for 2-[(3S)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-N-(4-methoxyphenyl)acetamide?
The canonical SMILES for 2-[(3S)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-N-(4-methoxyphenyl)acetamide is COc1ccc(NC(=O)CS[C@H]2CC(=O)N(c3ccc(F)cc3)C2=O)cc1.
What is the InChIKey of 2-[(3S)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-N-(4-methoxyphenyl)acetamide?
The InChIKey is HTCJIOQIQIHXCN-INIZCTEOSA-N. The full InChI is InChI=1S/C19H17FN2O4S/c1-26-15-8-4-13(5-9-15)21-17(23)11-27-16-10-18(24)22(19(16)25)14-6-2-12(20)3-7-14/h2-9,16H,10-11H2,1H3,(H,21,23)/t16-/m0/s1.
What are the key properties of 2-[(3S)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-N-(4-methoxyphenyl)acetamide?
2-[(3S)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-N-(4-methoxyphenyl)acetamide has a molecular weight of 388.42 g/mol, XLogP of 2.84, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-N-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 1299581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).