N-(2-chloro-4,6-dimethylphenyl)-3-[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanamide

C23H25ClN2O4S — CID 2983186

IUPACN-(2-chloro-4,6-dimethylphenyl)-3-[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanamide
SMILESCCOc1ccc(N2C(=O)CC(SCCC(=O)Nc3c(C)cc(C)cc3Cl)C2=O)cc1
InChIInChI=1S/C23H25ClN2O4S/c1-4-30-17-7-5-16(6-8-17)26-21(28)13-19(23(26)29)31-10-9-20(27)25-22-15(3)11-14(2)12-18(22)24/h5-8,11-12,19H,4,9-10,13H2,1-3H3,(H,25,27)
InChIKeyOJWXSHLIWRYEKX-UHFFFAOYSA-N
MW460.98 g/mol
LogP4.75
Rot. Bonds8

About N-(2-chloro-4,6-dimethylphenyl)-3-[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanamide

N-(2-chloro-4,6-dimethylphenyl)-3-[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanamide (PubChem CID 2983186) has the molecular formula C23H25ClN2O4S and a molecular weight of 460.98 g/mol. Its IUPAC name is N-(2-chloro-4,6-dimethylphenyl)-3-[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanamide.

Molecular Properties

Compound NameN-(2-chloro-4,6-dimethylphenyl)-3-[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanamide
PubChem CID2983186
Molecular FormulaC23H25ClN2O4S
Molecular Weight460.98 g/mol
Exact Mass460.12
IUPAC NameN-(2-chloro-4,6-dimethylphenyl)-3-[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanamide
SMILESCCOc1ccc(N2C(=O)CC(SCCC(=O)Nc3c(C)cc(C)cc3Cl)C2=O)cc1
InChIInChI=1S/C23H25ClN2O4S/c1-4-30-17-7-5-16(6-8-17)26-21(28)13-19(23(26)29)31-10-9-20(27)25-22-15(3)11-14(2)12-18(22)24/h5-8,11-12,19H,4,9-10,13H2,1-3H3,(H,25,27)
InChIKeyOJWXSHLIWRYEKX-UHFFFAOYSA-N
XLogP4.75
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.98
LogP ≤ 54.75
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-bromophenyl)-3-[(3S)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanamide
CID 51562138
3-[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-N-(2-ethylphenyl)propanamide
CID 6456853
3-[(3S)-1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-N-(4-phenoxyphenyl)propanamide
CID 51562434
N-(3-methoxyphenyl)-3-[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanamide
CID 2982376
N-(3-methoxyphenyl)-3-[(3S)-1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanamide
CID 7371917
2-[(3R)-2,5-dioxo-1-phenylpyrrolidin-3-yl]sulfanyl-N-(4-ethoxyphenyl)acetamide
CID 1243819
methyl 3-[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoate
CID 3453894
methyl 3-[(3S)-1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoate
CID 2437160
4-[4-[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-4-oxobutanoic acid
CID 22781472
3-[(3S)-2,5-dioxo-1-phenylpyrrolidin-3-yl]sulfanyl-N-(4-methylphenyl)propanamide
CID 7366811
N-(2-fluorophenyl)-3-[(3R)-1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanamide
CID 2235715
N-(4-butylphenyl)-3-[(3R)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanamide
CID 92514907

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-4,6-dimethylphenyl)-3-[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanamide?
The IUPAC name of N-(2-chloro-4,6-dimethylphenyl)-3-[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanamide (CID 2983186) is N-(2-chloro-4,6-dimethylphenyl)-3-[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanamide.
What is the SMILES notation for N-(2-chloro-4,6-dimethylphenyl)-3-[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanamide?
The canonical SMILES for N-(2-chloro-4,6-dimethylphenyl)-3-[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanamide is CCOc1ccc(N2C(=O)CC(SCCC(=O)Nc3c(C)cc(C)cc3Cl)C2=O)cc1.
What is the InChIKey of N-(2-chloro-4,6-dimethylphenyl)-3-[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanamide?
The InChIKey is OJWXSHLIWRYEKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN2O4S/c1-4-30-17-7-5-16(6-8-17)26-21(28)13-19(23(26)29)31-10-9-20(27)25-22-15(3)11-14(2)12-18(22)24/h5-8,11-12,19H,4,9-10,13H2,1-3H3,(H,25,27).
What are the key properties of N-(2-chloro-4,6-dimethylphenyl)-3-[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanamide?
N-(2-chloro-4,6-dimethylphenyl)-3-[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanamide has a molecular weight of 460.98 g/mol, XLogP of 4.75, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-4,6-dimethylphenyl)-3-[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanamide is sourced from PubChem (CID 2983186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).