2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[2-(4-methylphenyl)sulfanylethyl]acetamide

C19H22N2O3S — CID 8950980

IUPAC2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[2-(4-methylphenyl)sulfanylethyl]acetamide
SMILESCc1ccc(SCCNC(=O)CN2C(=O)[C@H]3CC=CC[C@@H]3C2=O)cc1
InChIInChI=1S/C19H22N2O3S/c1-13-6-8-14(9-7-13)25-11-10-20-17(22)12-21-18(23)15-4-2-3-5-16(15)19(21)24/h2-3,6-9,15-16H,4-5,10-12H2,1H3,(H,20,22)/t15-,16-/m0/s1
InChIKeyRQQZIROWYFZRSV-HOTGVXAUSA-N
MW358.46 g/mol
LogP2.15
Rot. Bonds6

About 2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[2-(4-methylphenyl)sulfanylethyl]acetamide

2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[2-(4-methylphenyl)sulfanylethyl]acetamide (PubChem CID 8950980) has the molecular formula C19H22N2O3S and a molecular weight of 358.46 g/mol. Its IUPAC name is 2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[2-(4-methylphenyl)sulfanylethyl]acetamide.

Molecular Properties

Compound Name2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[2-(4-methylphenyl)sulfanylethyl]acetamide
PubChem CID8950980
Molecular FormulaC19H22N2O3S
Molecular Weight358.46 g/mol
Exact Mass358.14
IUPAC Name2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[2-(4-methylphenyl)sulfanylethyl]acetamide
SMILESCc1ccc(SCCNC(=O)CN2C(=O)[C@H]3CC=CC[C@@H]3C2=O)cc1
InChIInChI=1S/C19H22N2O3S/c1-13-6-8-14(9-7-13)25-11-10-20-17(22)12-21-18(23)15-4-2-3-5-16(15)19(21)24/h2-3,6-9,15-16H,4-5,10-12H2,1H3,(H,20,22)/t15-,16-/m0/s1
InChIKeyRQQZIROWYFZRSV-HOTGVXAUSA-N
XLogP2.15
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.46
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-[2-(4-methylphenyl)sulfanylethyl]acetamide
CID 18132156
2-(5-methyl-1,3-dioxoisoindol-2-yl)-N-(2-phenylsulfanylethyl)acetamide
CID 26444764
2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[2-(4-propan-2-ylphenyl)ethyl]acetamide
CID 8581275
2-(cyclopropylmethylamino)-N-[2-(4-methylphenyl)sulfanylethyl]acetamide
CID 119691502
2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-prop-2-ynylacetamide
CID 8581257
2-(4-methyl-2-oxo-1,3-thiazol-3-yl)-N-[2-(4-methylphenyl)sulfanylethyl]acetamide
CID 17471212
2-[(5S,6R)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]-N-[2-(4-methylphenyl)sulfanylethyl]acetamide
CID 7626293
2-[8-(2-methylbutan-2-yl)-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]-N-[2-(4-methylphenyl)sulfanylethyl]acetamide
CID 55384198
2-[3-(methylamino)piperidin-1-yl]-N-[2-(4-methylphenyl)sulfanylethyl]acetamide;hydrochloride
CID 119919434
2-[[2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetyl]amino]-N-(2,6-dimethylphenyl)acetamide
CID 7952680
2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(3-phenylprop-2-ynyl)acetamide
CID 24615515
2-[[2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetyl]amino]-N-(2,6-dimethylphenyl)acetamide
CID 7952683

Frequently Asked Questions

What is the IUPAC name of 2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[2-(4-methylphenyl)sulfanylethyl]acetamide?
The IUPAC name of 2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[2-(4-methylphenyl)sulfanylethyl]acetamide (CID 8950980) is 2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[2-(4-methylphenyl)sulfanylethyl]acetamide.
What is the SMILES notation for 2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[2-(4-methylphenyl)sulfanylethyl]acetamide?
The canonical SMILES for 2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[2-(4-methylphenyl)sulfanylethyl]acetamide is Cc1ccc(SCCNC(=O)CN2C(=O)[C@H]3CC=CC[C@@H]3C2=O)cc1.
What is the InChIKey of 2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[2-(4-methylphenyl)sulfanylethyl]acetamide?
The InChIKey is RQQZIROWYFZRSV-HOTGVXAUSA-N. The full InChI is InChI=1S/C19H22N2O3S/c1-13-6-8-14(9-7-13)25-11-10-20-17(22)12-21-18(23)15-4-2-3-5-16(15)19(21)24/h2-3,6-9,15-16H,4-5,10-12H2,1H3,(H,20,22)/t15-,16-/m0/s1.
What are the key properties of 2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[2-(4-methylphenyl)sulfanylethyl]acetamide?
2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[2-(4-methylphenyl)sulfanylethyl]acetamide has a molecular weight of 358.46 g/mol, XLogP of 2.15, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[2-(4-methylphenyl)sulfanylethyl]acetamide is sourced from PubChem (CID 8950980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).