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

C19H23N3O3S — CID 6598968

IUPAC2-[[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]methyl-methylamino]-N-(2-methylsulfanylphenyl)acetamide
SMILESCSc1ccccc1NC(=O)CN(C)CN1C(=O)[C@H]2CC=CC[C@@H]2C1=O
InChIInChI=1S/C19H23N3O3S/c1-21(11-17(23)20-15-9-5-6-10-16(15)26-2)12-22-18(24)13-7-3-4-8-14(13)19(22)25/h3-6,9-10,13-14H,7-8,11-12H2,1-2H3,(H,20,23)/t13-,14-/m0/s1
InChIKeyZLVJFHLWKIOLPH-KBPBESRZSA-N
MW373.48 g/mol
LogP2.19
Rot. Bonds6

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

2-[[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]methyl-methylamino]-N-(2-methylsulfanylphenyl)acetamide (PubChem CID 6598968) has the molecular formula C19H23N3O3S and a molecular weight of 373.48 g/mol. Its IUPAC name is 2-[[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]methyl-methylamino]-N-(2-methylsulfanylphenyl)acetamide.

Molecular Properties

Compound Name2-[[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]methyl-methylamino]-N-(2-methylsulfanylphenyl)acetamide
PubChem CID6598968
Molecular FormulaC19H23N3O3S
Molecular Weight373.48 g/mol
Exact Mass373.15
IUPAC Name2-[[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]methyl-methylamino]-N-(2-methylsulfanylphenyl)acetamide
SMILESCSc1ccccc1NC(=O)CN(C)CN1C(=O)[C@H]2CC=CC[C@@H]2C1=O
InChIInChI=1S/C19H23N3O3S/c1-21(11-17(23)20-15-9-5-6-10-16(15)26-2)12-22-18(24)13-7-3-4-8-14(13)19(22)25/h3-6,9-10,13-14H,7-8,11-12H2,1-2H3,(H,20,23)/t13-,14-/m0/s1
InChIKeyZLVJFHLWKIOLPH-KBPBESRZSA-N
XLogP2.19
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.48
LogP ≤ 52.19
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-[[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]methyl-methylamino]-N-(2-chlorophenyl)acetamide
CID 11924414
2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-methylsulfanylphenyl)acetamide
CID 98304120
2-[[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]methyl-methylamino]-N-(4-morpholin-4-ylphenyl)acetamide
CID 6599064
2-[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]-N-(2-methylsulfanylphenyl)acetamide
CID 9049169
N-[2-(2-chloroanilino)-2-oxoethyl]-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-methylacetamide
CID 4787114
2-[cyanomethyl(methyl)amino]-N-(2-methylsulfanylphenyl)acetamide
CID 38214269
N-(2-fluorophenyl)-2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]acetamide;oxalic acid
CID 15945240
3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-propan-2-ylphenyl)propanamide
CID 7768880
2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-hydroxyphenyl)acetamide
CID 51531541
N-(4-chlorophenyl)-2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]acetamide
CID 4806218
3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-acetamidophenyl)propanamide
CID 8815834
2-[methyl(2-methylsulfonylethyl)amino]-N-(2-methylsulfanylphenyl)acetamide
CID 47104704

Frequently Asked Questions

What is the IUPAC name of 2-[[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]methyl-methylamino]-N-(2-methylsulfanylphenyl)acetamide?
The IUPAC name of 2-[[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]methyl-methylamino]-N-(2-methylsulfanylphenyl)acetamide (CID 6598968) is 2-[[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]methyl-methylamino]-N-(2-methylsulfanylphenyl)acetamide.
What is the SMILES notation for 2-[[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]methyl-methylamino]-N-(2-methylsulfanylphenyl)acetamide?
The canonical SMILES for 2-[[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]methyl-methylamino]-N-(2-methylsulfanylphenyl)acetamide is CSc1ccccc1NC(=O)CN(C)CN1C(=O)[C@H]2CC=CC[C@@H]2C1=O.
What is the InChIKey of 2-[[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]methyl-methylamino]-N-(2-methylsulfanylphenyl)acetamide?
The InChIKey is ZLVJFHLWKIOLPH-KBPBESRZSA-N. The full InChI is InChI=1S/C19H23N3O3S/c1-21(11-17(23)20-15-9-5-6-10-16(15)26-2)12-22-18(24)13-7-3-4-8-14(13)19(22)25/h3-6,9-10,13-14H,7-8,11-12H2,1-2H3,(H,20,23)/t13-,14-/m0/s1.
What are the key properties of 2-[[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]methyl-methylamino]-N-(2-methylsulfanylphenyl)acetamide?
2-[[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]methyl-methylamino]-N-(2-methylsulfanylphenyl)acetamide has a molecular weight of 373.48 g/mol, XLogP of 2.19, 6 rotatable bonds, 1 hydrogen bond donors, and 5 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]methyl-methylamino]-N-(2-methylsulfanylphenyl)acetamide is sourced from PubChem (CID 6598968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).