N-(3-methoxyphenyl)-3-[(3S)-1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanamide

C21H22N2O4S — CID 7371917

IUPACN-(3-methoxyphenyl)-3-[(3S)-1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanamide
SMILESCOc1cccc(NC(=O)CCS[C@H]2CC(=O)N(c3ccc(C)cc3)C2=O)c1
InChIInChI=1S/C21H22N2O4S/c1-14-6-8-16(9-7-14)23-20(25)13-18(21(23)26)28-11-10-19(24)22-15-4-3-5-17(12-15)27-2/h3-9,12,18H,10-11,13H2,1-2H3,(H,22,24)/t18-/m0/s1
InChIKeyZGFLAHKHFOCOGE-SFHVURJKSA-N
MW398.48 g/mol
LogP3.40
Rot. Bonds7

About N-(3-methoxyphenyl)-3-[(3S)-1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanamide

N-(3-methoxyphenyl)-3-[(3S)-1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanamide (PubChem CID 7371917) has the molecular formula C21H22N2O4S and a molecular weight of 398.48 g/mol. Its IUPAC name is N-(3-methoxyphenyl)-3-[(3S)-1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanamide.

Molecular Properties

Compound NameN-(3-methoxyphenyl)-3-[(3S)-1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanamide
PubChem CID7371917
Molecular FormulaC21H22N2O4S
Molecular Weight398.48 g/mol
Exact Mass398.13
IUPAC NameN-(3-methoxyphenyl)-3-[(3S)-1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanamide
SMILESCOc1cccc(NC(=O)CCS[C@H]2CC(=O)N(c3ccc(C)cc3)C2=O)c1
InChIInChI=1S/C21H22N2O4S/c1-14-6-8-16(9-7-14)23-20(25)13-18(21(23)26)28-11-10-19(24)22-15-4-3-5-17(12-15)27-2/h3-9,12,18H,10-11,13H2,1-2H3,(H,22,24)/t18-/m0/s1
InChIKeyZGFLAHKHFOCOGE-SFHVURJKSA-N
XLogP3.40
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.48
LogP ≤ 53.40
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-(3-methoxyphenyl)-3-[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanamide
CID 2982376
2-[1-(3,5-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-N-(3-methoxyphenyl)acetamide
CID 2964678
3-[(3S)-1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-N-(4-phenoxyphenyl)propanamide
CID 51562434
2-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-N-(3-methoxyphenyl)acetamide
CID 2964691
3-[(3S)-2,5-dioxo-1-phenylpyrrolidin-3-yl]sulfanyl-N-(4-methylphenyl)propanamide
CID 7366811
methyl 3-[(3S)-1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoate
CID 2437160
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
N-(4-methylphenyl)-2-[(3R)-1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetamide
CID 2146860
N-(3,4-dimethylphenyl)-2-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetamide
CID 2964679
N-(4-bromophenyl)-2-[(3R)-1-(3-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetamide
CID 1365004
3-[(3R)-2,5-dioxo-1-phenylpyrrolidin-3-yl]sulfanyl-N-(4-fluorophenyl)propanamide
CID 7372003

Frequently Asked Questions

What is the IUPAC name of N-(3-methoxyphenyl)-3-[(3S)-1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanamide?
The IUPAC name of N-(3-methoxyphenyl)-3-[(3S)-1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanamide (CID 7371917) is N-(3-methoxyphenyl)-3-[(3S)-1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanamide.
What is the SMILES notation for N-(3-methoxyphenyl)-3-[(3S)-1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanamide?
The canonical SMILES for N-(3-methoxyphenyl)-3-[(3S)-1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanamide is COc1cccc(NC(=O)CCS[C@H]2CC(=O)N(c3ccc(C)cc3)C2=O)c1.
What is the InChIKey of N-(3-methoxyphenyl)-3-[(3S)-1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanamide?
The InChIKey is ZGFLAHKHFOCOGE-SFHVURJKSA-N. The full InChI is InChI=1S/C21H22N2O4S/c1-14-6-8-16(9-7-14)23-20(25)13-18(21(23)26)28-11-10-19(24)22-15-4-3-5-17(12-15)27-2/h3-9,12,18H,10-11,13H2,1-2H3,(H,22,24)/t18-/m0/s1.
What are the key properties of N-(3-methoxyphenyl)-3-[(3S)-1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanamide?
N-(3-methoxyphenyl)-3-[(3S)-1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanamide has a molecular weight of 398.48 g/mol, XLogP of 3.40, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methoxyphenyl)-3-[(3S)-1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanamide is sourced from PubChem (CID 7371917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).