N-(4-chlorophenyl)-2-[(3S)-1-(3-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetamide

C20H19ClN2O4S — CID 1109118

IUPACN-(4-chlorophenyl)-2-[(3S)-1-(3-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetamide
SMILESCCOc1cccc(N2C(=O)C[C@H](SCC(=O)Nc3ccc(Cl)cc3)C2=O)c1
InChIInChI=1S/C20H19ClN2O4S/c1-2-27-16-5-3-4-15(10-16)23-19(25)11-17(20(23)26)28-12-18(24)22-14-8-6-13(21)7-9-14/h3-10,17H,2,11-12H2,1H3,(H,22,24)/t17-/m0/s1
InChIKeyZIXQVWPVRUZRKC-KRWDZBQOSA-N
MW418.90 g/mol
LogP3.74
Rot. Bonds7

About N-(4-chlorophenyl)-2-[(3S)-1-(3-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetamide

N-(4-chlorophenyl)-2-[(3S)-1-(3-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetamide (PubChem CID 1109118) has the molecular formula C20H19ClN2O4S and a molecular weight of 418.90 g/mol. Its IUPAC name is N-(4-chlorophenyl)-2-[(3S)-1-(3-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-2-[(3S)-1-(3-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetamide
PubChem CID1109118
Molecular FormulaC20H19ClN2O4S
Molecular Weight418.90 g/mol
Exact Mass418.08
IUPAC NameN-(4-chlorophenyl)-2-[(3S)-1-(3-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetamide
SMILESCCOc1cccc(N2C(=O)C[C@H](SCC(=O)Nc3ccc(Cl)cc3)C2=O)c1
InChIInChI=1S/C20H19ClN2O4S/c1-2-27-16-5-3-4-15(10-16)23-19(25)11-17(20(23)26)28-12-18(24)22-14-8-6-13(21)7-9-14/h3-10,17H,2,11-12H2,1H3,(H,22,24)/t17-/m0/s1
InChIKeyZIXQVWPVRUZRKC-KRWDZBQOSA-N
XLogP3.74
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.90
LogP ≤ 53.74
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

2-[(3R)-2,5-dioxo-1-phenylpyrrolidin-3-yl]sulfanyl-N-(4-ethoxyphenyl)acetamide
CID 1243819
N-(4-chlorophenyl)-2-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetamide
CID 3967367
N-(4-chlorophenyl)-2-[1-(3,5-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetamide
CID 2958653
N-(4-bromophenyl)-2-[(3R)-1-(3-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetamide
CID 1365004
N-(4-chlorophenyl)-2-[(3R)-1-(4-hexoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetamide
CID 40617754
2-[(3S)-1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-N-naphthalen-2-ylacetamide
CID 1300027
N-(4-bromophenyl)-2-[(3S)-1-(3-bromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetamide
CID 1375777
2-[(3R)-1-(3,4-difluorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-N-(4-methylphenyl)acetamide
CID 92693938
[(3S)-1-(3-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N-(3,5-dichlorophenyl)-N'-methylcarbamimidothioate
CID 6342213
2-[(3R)-2,5-dioxo-1-phenylpyrrolidin-3-yl]sulfanyl-N-phenylacetamide
CID 709521
N-(4-bromophenyl)-2-[1-(3,5-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetamide
CID 2853313
N-(4-bromophenyl)-2-[(3R)-1-(3,5-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetamide
CID 1369630

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-2-[(3S)-1-(3-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetamide?
The IUPAC name of N-(4-chlorophenyl)-2-[(3S)-1-(3-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetamide (CID 1109118) is N-(4-chlorophenyl)-2-[(3S)-1-(3-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetamide.
What is the SMILES notation for N-(4-chlorophenyl)-2-[(3S)-1-(3-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetamide?
The canonical SMILES for N-(4-chlorophenyl)-2-[(3S)-1-(3-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetamide is CCOc1cccc(N2C(=O)C[C@H](SCC(=O)Nc3ccc(Cl)cc3)C2=O)c1.
What is the InChIKey of N-(4-chlorophenyl)-2-[(3S)-1-(3-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetamide?
The InChIKey is ZIXQVWPVRUZRKC-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H19ClN2O4S/c1-2-27-16-5-3-4-15(10-16)23-19(25)11-17(20(23)26)28-12-18(24)22-14-8-6-13(21)7-9-14/h3-10,17H,2,11-12H2,1H3,(H,22,24)/t17-/m0/s1.
What are the key properties of N-(4-chlorophenyl)-2-[(3S)-1-(3-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetamide?
N-(4-chlorophenyl)-2-[(3S)-1-(3-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetamide has a molecular weight of 418.90 g/mol, XLogP of 3.74, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-2-[(3S)-1-(3-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetamide is sourced from PubChem (CID 1109118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).