2-[(3R)-2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]sulfanyl-N-(3-fluorophenyl)acetamide

C21H21FN2O4S — CID 7034600

IUPAC2-[(3R)-2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]sulfanyl-N-(3-fluorophenyl)acetamide
SMILESCCCOc1ccc(N2C(=O)C[C@@H](SCC(=O)Nc3cccc(F)c3)C2=O)cc1
InChIInChI=1S/C21H21FN2O4S/c1-2-10-28-17-8-6-16(7-9-17)24-20(26)12-18(21(24)27)29-13-19(25)23-15-5-3-4-14(22)11-15/h3-9,11,18H,2,10,12-13H2,1H3,(H,23,25)/t18-/m1/s1
InChIKeyJNGRKWFPUIFKGB-GOSISDBHSA-N
MW416.47 g/mol
LogP3.62
Rot. Bonds8

About 2-[(3R)-2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]sulfanyl-N-(3-fluorophenyl)acetamide

2-[(3R)-2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]sulfanyl-N-(3-fluorophenyl)acetamide (PubChem CID 7034600) has the molecular formula C21H21FN2O4S and a molecular weight of 416.47 g/mol. Its IUPAC name is 2-[(3R)-2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]sulfanyl-N-(3-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[(3R)-2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]sulfanyl-N-(3-fluorophenyl)acetamide
PubChem CID7034600
Molecular FormulaC21H21FN2O4S
Molecular Weight416.47 g/mol
Exact Mass416.12
IUPAC Name2-[(3R)-2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]sulfanyl-N-(3-fluorophenyl)acetamide
SMILESCCCOc1ccc(N2C(=O)C[C@@H](SCC(=O)Nc3cccc(F)c3)C2=O)cc1
InChIInChI=1S/C21H21FN2O4S/c1-2-10-28-17-8-6-16(7-9-17)24-20(26)12-18(21(24)27)29-13-19(25)23-15-5-3-4-14(22)11-15/h3-9,11,18H,2,10,12-13H2,1H3,(H,23,25)/t18-/m1/s1
InChIKeyJNGRKWFPUIFKGB-GOSISDBHSA-N
XLogP3.62
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.47
LogP ≤ 53.62
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

methyl 4-[(3S)-3-[2-(3-fluoroanilino)-2-oxoethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate
CID 1109149
2-[(3S)-1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-N-(3-fluorophenyl)acetamide
CID 1041144
2-[(3S)-2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]sulfanylacetic acid
CID 2053267
N-(4-chlorophenyl)-2-[(3R)-1-(4-hexoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetamide
CID 40617754
2-[(3R)-2,5-dioxo-1-phenylpyrrolidin-3-yl]sulfanyl-N-(4-ethoxyphenyl)acetamide
CID 1243819
2-[(3S)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-N-(4-methoxyphenyl)acetamide
CID 1299581
2-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-N-(3-methoxyphenyl)acetamide
CID 2964691
ethyl 4-[3-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate
CID 18865204
2-[(3R)-2,5-dioxo-1-phenylpyrrolidin-3-yl]sulfanyl-N-phenylacetamide
CID 709521
N-(3,4-dimethylphenyl)-2-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetamide
CID 2964679
2-[1-(3,5-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-N-(3-methoxyphenyl)acetamide
CID 2964678
N-(2,6-diethylphenyl)-2-[(3R)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetamide
CID 1243844

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]sulfanyl-N-(3-fluorophenyl)acetamide?
The IUPAC name of 2-[(3R)-2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]sulfanyl-N-(3-fluorophenyl)acetamide (CID 7034600) is 2-[(3R)-2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]sulfanyl-N-(3-fluorophenyl)acetamide.
What is the SMILES notation for 2-[(3R)-2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]sulfanyl-N-(3-fluorophenyl)acetamide?
The canonical SMILES for 2-[(3R)-2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]sulfanyl-N-(3-fluorophenyl)acetamide is CCCOc1ccc(N2C(=O)C[C@@H](SCC(=O)Nc3cccc(F)c3)C2=O)cc1.
What is the InChIKey of 2-[(3R)-2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]sulfanyl-N-(3-fluorophenyl)acetamide?
The InChIKey is JNGRKWFPUIFKGB-GOSISDBHSA-N. The full InChI is InChI=1S/C21H21FN2O4S/c1-2-10-28-17-8-6-16(7-9-17)24-20(26)12-18(21(24)27)29-13-19(25)23-15-5-3-4-14(22)11-15/h3-9,11,18H,2,10,12-13H2,1H3,(H,23,25)/t18-/m1/s1.
What are the key properties of 2-[(3R)-2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]sulfanyl-N-(3-fluorophenyl)acetamide?
2-[(3R)-2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]sulfanyl-N-(3-fluorophenyl)acetamide has a molecular weight of 416.47 g/mol, XLogP of 3.62, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]sulfanyl-N-(3-fluorophenyl)acetamide is sourced from PubChem (CID 7034600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).