N-[4-[1-(2-ethyl-6-methylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-2-phenylacetamide

C27H26N2O3S — CID 19059324

IUPACN-[4-[1-(2-ethyl-6-methylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-2-phenylacetamide
SMILESCCc1cccc(C)c1N1C(=O)CC(Sc2ccc(NC(=O)Cc3ccccc3)cc2)C1=O
InChIInChI=1S/C27H26N2O3S/c1-3-20-11-7-8-18(2)26(20)29-25(31)17-23(27(29)32)33-22-14-12-21(13-15-22)28-24(30)16-19-9-5-4-6-10-19/h4-15,23H,3,16-17H2,1-2H3,(H,28,30)
InChIKeyRSTDUACLYBJFTJ-UHFFFAOYSA-N
MW458.58 g/mol
LogP5.16
Rot. Bonds7

About N-[4-[1-(2-ethyl-6-methylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-2-phenylacetamide

N-[4-[1-(2-ethyl-6-methylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-2-phenylacetamide (PubChem CID 19059324) has the molecular formula C27H26N2O3S and a molecular weight of 458.58 g/mol. Its IUPAC name is N-[4-[1-(2-ethyl-6-methylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-2-phenylacetamide.

Molecular Properties

Compound NameN-[4-[1-(2-ethyl-6-methylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-2-phenylacetamide
PubChem CID19059324
Molecular FormulaC27H26N2O3S
Molecular Weight458.58 g/mol
Exact Mass458.17
IUPAC NameN-[4-[1-(2-ethyl-6-methylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-2-phenylacetamide
SMILESCCc1cccc(C)c1N1C(=O)CC(Sc2ccc(NC(=O)Cc3ccccc3)cc2)C1=O
InChIInChI=1S/C27H26N2O3S/c1-3-20-11-7-8-18(2)26(20)29-25(31)17-23(27(29)32)33-22-14-12-21(13-15-22)28-24(30)16-19-9-5-4-6-10-19/h4-15,23H,3,16-17H2,1-2H3,(H,28,30)
InChIKeyRSTDUACLYBJFTJ-UHFFFAOYSA-N
XLogP5.16
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.58
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[(3R)-1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-2-phenylacetamide
CID 99130000
(E)-4-[4-[1-(2,6-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-4-oxobut-2-enoic acid
CID 22778093
2-(4-chlorophenyl)-N-[4-[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]acetamide
CID 23098457
N-[4-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]sulfanylphenyl]-2-phenylacetamide
CID 22777048
N-[4-[1-(2,6-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-3-nitrobenzamide
CID 23097331
N-[(Z)-1-(2,3-dichlorophenyl)-3-[4-[1-(2,6-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 21172386
N-[4-(2,5-dioxo-1-phenylpyrrolidin-3-yl)sulfanylphenyl]-3-methylbenzamide
CID 22776655
2-[(3S)-1-(2,6-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetic acid
CID 51568509
N-[4-[3-(4-acetamidophenyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]phenyl]acetamide
CID 19630691
N-[4-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]butanamide
CID 22782076
3-[(3S)-2,5-dioxo-1-phenylpyrrolidin-3-yl]sulfanyl-N-(4-methylphenyl)propanamide
CID 7366811
1-[4-[1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-3-phenylurea
CID 19059067

Frequently Asked Questions

What is the IUPAC name of N-[4-[1-(2-ethyl-6-methylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-2-phenylacetamide?
The IUPAC name of N-[4-[1-(2-ethyl-6-methylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-2-phenylacetamide (CID 19059324) is N-[4-[1-(2-ethyl-6-methylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-2-phenylacetamide.
What is the SMILES notation for N-[4-[1-(2-ethyl-6-methylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-2-phenylacetamide?
The canonical SMILES for N-[4-[1-(2-ethyl-6-methylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-2-phenylacetamide is CCc1cccc(C)c1N1C(=O)CC(Sc2ccc(NC(=O)Cc3ccccc3)cc2)C1=O.
What is the InChIKey of N-[4-[1-(2-ethyl-6-methylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-2-phenylacetamide?
The InChIKey is RSTDUACLYBJFTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O3S/c1-3-20-11-7-8-18(2)26(20)29-25(31)17-23(27(29)32)33-22-14-12-21(13-15-22)28-24(30)16-19-9-5-4-6-10-19/h4-15,23H,3,16-17H2,1-2H3,(H,28,30).
What are the key properties of N-[4-[1-(2-ethyl-6-methylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-2-phenylacetamide?
N-[4-[1-(2-ethyl-6-methylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-2-phenylacetamide has a molecular weight of 458.58 g/mol, XLogP of 5.16, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[1-(2-ethyl-6-methylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-2-phenylacetamide is sourced from PubChem (CID 19059324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).