2-[4-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]sulfanyl-N-(4-ethoxyphenyl)acetamide

C24H24N2O4S — CID 99130141

IUPAC2-[4-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]sulfanyl-N-(4-ethoxyphenyl)acetamide
SMILESCCOc1ccc(NC(=O)CSc2ccc(N3C(=O)[C@H]4CC=CC[C@H]4C3=O)cc2)cc1
InChIInChI=1S/C24H24N2O4S/c1-2-30-18-11-7-16(8-12-18)25-22(27)15-31-19-13-9-17(10-14-19)26-23(28)20-5-3-4-6-21(20)24(26)29/h3-4,7-14,20-21H,2,5-6,15H2,1H3,(H,25,27)/t20-,21+
InChIKeyWFSSTLLGEAXYJM-OYRHEFFESA-N
MW436.53 g/mol
LogP4.27
Rot. Bonds7

About 2-[4-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]sulfanyl-N-(4-ethoxyphenyl)acetamide

2-[4-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]sulfanyl-N-(4-ethoxyphenyl)acetamide (PubChem CID 99130141) has the molecular formula C24H24N2O4S and a molecular weight of 436.53 g/mol. Its IUPAC name is 2-[4-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]sulfanyl-N-(4-ethoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[4-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]sulfanyl-N-(4-ethoxyphenyl)acetamide
PubChem CID99130141
Molecular FormulaC24H24N2O4S
Molecular Weight436.53 g/mol
Exact Mass436.15
IUPAC Name2-[4-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]sulfanyl-N-(4-ethoxyphenyl)acetamide
SMILESCCOc1ccc(NC(=O)CSc2ccc(N3C(=O)[C@H]4CC=CC[C@H]4C3=O)cc2)cc1
InChIInChI=1S/C24H24N2O4S/c1-2-30-18-11-7-16(8-12-18)25-22(27)15-31-19-13-9-17(10-14-19)26-23(28)20-5-3-4-6-21(20)24(26)29/h3-4,7-14,20-21H,2,5-6,15H2,1H3,(H,25,27)/t20-,21+
InChIKeyWFSSTLLGEAXYJM-OYRHEFFESA-N
XLogP4.27
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.53
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(4-ethoxyphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 2853944
(3aR,7aR)-2-(4-ethoxyphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 872279
2-(4-ethoxyphenyl)sulfanyl-N-[4-(3-methylpyrrolidin-1-yl)phenyl]acetamide
CID 56556168
N-(4-ethoxyphenyl)-2-(4-hydroxyphenyl)sulfanylacetamide
CID 60864053
methyl 2-[[2-[4-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]sulfanylacetyl]amino]benzoate
CID 99130031
2-[4-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]sulfanyl-N-(2-ethyl-6-methylphenyl)acetamide
CID 99129990
N-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-2-(4-ethoxyphenyl)sulfanylacetamide
CID 42489168
2-(3,4-dimethylphenyl)sulfanyl-N-(4-ethoxyphenyl)acetamide
CID 7456554
N-[4-(4-benzylpiperazin-1-yl)phenyl]-2-(4-ethoxyphenyl)sulfanylacetamide
CID 30499440
2-(4-chlorophenyl)-N-[4-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanylphenyl]acetamide
CID 22783162
2-[(3R)-2,5-dioxo-1-phenylpyrrolidin-3-yl]sulfanyl-N-(4-ethoxyphenyl)acetamide
CID 1243819
4-[4-[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-4-oxobutanoic acid
CID 22781472

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]sulfanyl-N-(4-ethoxyphenyl)acetamide?
The IUPAC name of 2-[4-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]sulfanyl-N-(4-ethoxyphenyl)acetamide (CID 99130141) is 2-[4-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]sulfanyl-N-(4-ethoxyphenyl)acetamide.
What is the SMILES notation for 2-[4-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]sulfanyl-N-(4-ethoxyphenyl)acetamide?
The canonical SMILES for 2-[4-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]sulfanyl-N-(4-ethoxyphenyl)acetamide is CCOc1ccc(NC(=O)CSc2ccc(N3C(=O)[C@H]4CC=CC[C@H]4C3=O)cc2)cc1.
What is the InChIKey of 2-[4-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]sulfanyl-N-(4-ethoxyphenyl)acetamide?
The InChIKey is WFSSTLLGEAXYJM-OYRHEFFESA-N. The full InChI is InChI=1S/C24H24N2O4S/c1-2-30-18-11-7-16(8-12-18)25-22(27)15-31-19-13-9-17(10-14-19)26-23(28)20-5-3-4-6-21(20)24(26)29/h3-4,7-14,20-21H,2,5-6,15H2,1H3,(H,25,27)/t20-,21+.
What are the key properties of 2-[4-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]sulfanyl-N-(4-ethoxyphenyl)acetamide?
2-[4-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]sulfanyl-N-(4-ethoxyphenyl)acetamide has a molecular weight of 436.53 g/mol, XLogP of 4.27, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]sulfanyl-N-(4-ethoxyphenyl)acetamide is sourced from PubChem (CID 99130141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).