2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-methylsulfanylphenyl)acetamide

C17H18N2O3S — CID 98304120

IUPAC2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-methylsulfanylphenyl)acetamide
SMILESCSc1ccccc1NC(=O)CN1C(=O)[C@@H]2CC=CC[C@H]2C1=O
InChIInChI=1S/C17H18N2O3S/c1-23-14-9-5-4-8-13(14)18-15(20)10-19-16(21)11-6-2-3-7-12(11)17(19)22/h2-5,8-9,11-12H,6-7,10H2,1H3,(H,18,20)/t11-,12-/m1/s1
InChIKeyGOVXWKFPVMZVCK-VXGBXAGGSA-N
MW330.41 g/mol
LogP2.30
Rot. Bonds4

About 2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-methylsulfanylphenyl)acetamide

2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-methylsulfanylphenyl)acetamide (PubChem CID 98304120) has the molecular formula C17H18N2O3S and a molecular weight of 330.41 g/mol. Its IUPAC name is 2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-methylsulfanylphenyl)acetamide.

Molecular Properties

Compound Name2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-methylsulfanylphenyl)acetamide
PubChem CID98304120
Molecular FormulaC17H18N2O3S
Molecular Weight330.41 g/mol
Exact Mass330.10
IUPAC Name2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-methylsulfanylphenyl)acetamide
SMILESCSc1ccccc1NC(=O)CN1C(=O)[C@@H]2CC=CC[C@H]2C1=O
InChIInChI=1S/C17H18N2O3S/c1-23-14-9-5-4-8-13(14)18-15(20)10-19-16(21)11-6-2-3-7-12(11)17(19)22/h2-5,8-9,11-12H,6-7,10H2,1H3,(H,18,20)/t11-,12-/m1/s1
InChIKeyGOVXWKFPVMZVCK-VXGBXAGGSA-N
XLogP2.30
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-hydroxyphenyl)acetamide
CID 51531541
2-[[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]methyl-methylamino]-N-(2-methylsulfanylphenyl)acetamide
CID 6598968
2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-ethoxyphenyl)acetamide
CID 7699408
2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-pyrrolidin-1-ylphenyl)acetamide
CID 98347786
2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-phenoxyphenyl)acetamide
CID 7952314
N-[2-[[acetyl(methyl)amino]methyl]phenyl]-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetamide
CID 46575824
2-[[2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetyl]amino]-N-[(1S)-1-phenylethyl]benzamide
CID 124823995
2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-chloro-2-fluorophenyl)acetamide
CID 7774560
2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[2-(3,5-dimethylpyrazol-1-yl)phenyl]acetamide
CID 51646169
2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-phenylphenyl)acetamide
CID 7831659
3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-propan-2-ylphenyl)propanamide
CID 7768880
3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-acetamidophenyl)propanamide
CID 8815834

Frequently Asked Questions

What is the IUPAC name of 2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-methylsulfanylphenyl)acetamide?
The IUPAC name of 2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-methylsulfanylphenyl)acetamide (CID 98304120) is 2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-methylsulfanylphenyl)acetamide.
What is the SMILES notation for 2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-methylsulfanylphenyl)acetamide?
The canonical SMILES for 2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-methylsulfanylphenyl)acetamide is CSc1ccccc1NC(=O)CN1C(=O)[C@@H]2CC=CC[C@H]2C1=O.
What is the InChIKey of 2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-methylsulfanylphenyl)acetamide?
The InChIKey is GOVXWKFPVMZVCK-VXGBXAGGSA-N. The full InChI is InChI=1S/C17H18N2O3S/c1-23-14-9-5-4-8-13(14)18-15(20)10-19-16(21)11-6-2-3-7-12(11)17(19)22/h2-5,8-9,11-12H,6-7,10H2,1H3,(H,18,20)/t11-,12-/m1/s1.
What are the key properties of 2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-methylsulfanylphenyl)acetamide?
2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-methylsulfanylphenyl)acetamide has a molecular weight of 330.41 g/mol, XLogP of 2.30, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-methylsulfanylphenyl)acetamide is sourced from PubChem (CID 98304120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).