N-(2-ethyl-6-methylphenyl)-2-[(3R)-1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetamide

C21H21IN2O3S — CID 1243902

IUPACN-(2-ethyl-6-methylphenyl)-2-[(3R)-1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetamide
SMILESCCc1cccc(C)c1NC(=O)CS[C@@H]1CC(=O)N(c2ccc(I)cc2)C1=O
InChIInChI=1S/C21H21IN2O3S/c1-3-14-6-4-5-13(2)20(14)23-18(25)12-28-17-11-19(26)24(21(17)27)16-9-7-15(22)8-10-16/h4-10,17H,3,11-12H2,1-2H3,(H,23,25)/t17-/m1/s1
InChIKeyAXLHJHSRGZASLK-QGZVFWFLSA-N
MW508.38 g/mol
LogP4.17
Rot. Bonds6

About N-(2-ethyl-6-methylphenyl)-2-[(3R)-1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetamide

N-(2-ethyl-6-methylphenyl)-2-[(3R)-1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetamide (PubChem CID 1243902) has the molecular formula C21H21IN2O3S and a molecular weight of 508.38 g/mol. Its IUPAC name is N-(2-ethyl-6-methylphenyl)-2-[(3R)-1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(2-ethyl-6-methylphenyl)-2-[(3R)-1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetamide
PubChem CID1243902
Molecular FormulaC21H21IN2O3S
Molecular Weight508.38 g/mol
Exact Mass508.03
IUPAC NameN-(2-ethyl-6-methylphenyl)-2-[(3R)-1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetamide
SMILESCCc1cccc(C)c1NC(=O)CS[C@@H]1CC(=O)N(c2ccc(I)cc2)C1=O
InChIInChI=1S/C21H21IN2O3S/c1-3-14-6-4-5-13(2)20(14)23-18(25)12-28-17-11-19(26)24(21(17)27)16-9-7-15(22)8-10-16/h4-10,17H,3,11-12H2,1-2H3,(H,23,25)/t17-/m1/s1
InChIKeyAXLHJHSRGZASLK-QGZVFWFLSA-N
XLogP4.17
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.38
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(3S)-1-(3,4-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-N-(2-ethyl-6-methylphenyl)acetamide
CID 2234440
N-(2,6-diethylphenyl)-2-[(3R)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetamide
CID 1243844
N-(4-methylphenyl)-2-[(3R)-1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetamide
CID 2146860
2-[4-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]sulfanyl-N-(2-ethyl-6-methylphenyl)acetamide
CID 99129990
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
N-(2-ethyl-6-methylphenyl)-2-[(4-oxo-1,3-diazinan-2-yl)sulfanyl]acetamide
CID 78305593
3-[(3R)-2,5-dioxo-1-phenylpyrrolidin-3-yl]sulfanyl-N-(4-iodophenyl)propanamide
CID 27136917
ethyl 4-[3-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate
CID 18865204
methyl 4-[(3S)-3-[2-(3-fluoroanilino)-2-oxoethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate
CID 1109149
N-(2-ethyl-6-methylphenyl)-2-piperidin-4-ylsulfanylacetamide
CID 114626374
2-[(3R)-1-(3,4-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-N-(4-methoxyphenyl)acetamide
CID 2237156

Frequently Asked Questions

What is the IUPAC name of N-(2-ethyl-6-methylphenyl)-2-[(3R)-1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetamide?
The IUPAC name of N-(2-ethyl-6-methylphenyl)-2-[(3R)-1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetamide (CID 1243902) is N-(2-ethyl-6-methylphenyl)-2-[(3R)-1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetamide.
What is the SMILES notation for N-(2-ethyl-6-methylphenyl)-2-[(3R)-1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetamide?
The canonical SMILES for N-(2-ethyl-6-methylphenyl)-2-[(3R)-1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetamide is CCc1cccc(C)c1NC(=O)CS[C@@H]1CC(=O)N(c2ccc(I)cc2)C1=O.
What is the InChIKey of N-(2-ethyl-6-methylphenyl)-2-[(3R)-1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetamide?
The InChIKey is AXLHJHSRGZASLK-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H21IN2O3S/c1-3-14-6-4-5-13(2)20(14)23-18(25)12-28-17-11-19(26)24(21(17)27)16-9-7-15(22)8-10-16/h4-10,17H,3,11-12H2,1-2H3,(H,23,25)/t17-/m1/s1.
What are the key properties of N-(2-ethyl-6-methylphenyl)-2-[(3R)-1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetamide?
N-(2-ethyl-6-methylphenyl)-2-[(3R)-1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetamide has a molecular weight of 508.38 g/mol, XLogP of 4.17, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethyl-6-methylphenyl)-2-[(3R)-1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetamide is sourced from PubChem (CID 1243902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).