2-[4-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]sulfanyl-N-(2-ethyl-6-methylphenyl)acetamide

C25H26N2O3S — CID 99129990

IUPAC2-[4-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]sulfanyl-N-(2-ethyl-6-methylphenyl)acetamide
SMILESCCc1cccc(C)c1NC(=O)CSc1ccc(N2C(=O)[C@H]3CC=CC[C@@H]3C2=O)cc1
InChIInChI=1S/C25H26N2O3S/c1-3-17-8-6-7-16(2)23(17)26-22(28)15-31-19-13-11-18(12-14-19)27-24(29)20-9-4-5-10-21(20)25(27)30/h4-8,11-14,20-21H,3,9-10,15H2,1-2H3,(H,26,28)/t20-,21-/m0/s1
InChIKeyNTCMXMIZSLFGBO-SFTDATJTSA-N
MW434.56 g/mol
LogP4.74
Rot. Bonds6

About 2-[4-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]sulfanyl-N-(2-ethyl-6-methylphenyl)acetamide

2-[4-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]sulfanyl-N-(2-ethyl-6-methylphenyl)acetamide (PubChem CID 99129990) has the molecular formula C25H26N2O3S and a molecular weight of 434.56 g/mol. Its IUPAC name is 2-[4-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]sulfanyl-N-(2-ethyl-6-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[4-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]sulfanyl-N-(2-ethyl-6-methylphenyl)acetamide
PubChem CID99129990
Molecular FormulaC25H26N2O3S
Molecular Weight434.56 g/mol
Exact Mass434.17
IUPAC Name2-[4-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]sulfanyl-N-(2-ethyl-6-methylphenyl)acetamide
SMILESCCc1cccc(C)c1NC(=O)CSc1ccc(N2C(=O)[C@H]3CC=CC[C@@H]3C2=O)cc1
InChIInChI=1S/C25H26N2O3S/c1-3-17-8-6-7-16(2)23(17)26-22(28)15-31-19-13-11-18(12-14-19)27-24(29)20-9-4-5-10-21(20)25(27)30/h4-8,11-14,20-21H,3,9-10,15H2,1-2H3,(H,26,28)/t20-,21-/m0/s1
InChIKeyNTCMXMIZSLFGBO-SFTDATJTSA-N
XLogP4.74
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.56
LogP ≤ 54.74
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

methyl 2-[[2-[4-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]sulfanylacetyl]amino]benzoate
CID 99130031
2-[4-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]sulfanyl-N-(4-ethoxyphenyl)acetamide
CID 99130141
N-(2-ethyl-6-methylphenyl)-2-(4-nitrophenyl)sulfanylacetamide
CID 2553207
N-(2-ethyl-6-methylphenyl)-2-[(3R)-1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetamide
CID 1243902
N-[4-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]sulfanylphenyl]-2-phenylacetamide
CID 22777048
2-[(3S)-1-(3,4-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-N-(2-ethyl-6-methylphenyl)acetamide
CID 2234440
N-(2-ethyl-6-methylphenyl)-2-(3-hydroxyazetidin-1-yl)acetamide
CID 63282563
2-[[2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetyl]amino]-N-(2,6-dimethylphenyl)acetamide
CID 7952680
2-[[2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetyl]amino]-N-(2,6-dimethylphenyl)acetamide
CID 7952683
N-(2,6-diethylphenyl)-2-[(3R)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetamide
CID 1243844
N-(2-ethyl-6-methylphenyl)-2-[(2-methylphenyl)methylsulfanyl]acetamide
CID 893537
N-(2,6-diethylphenyl)-2-(4-nitrophenyl)sulfanylacetamide
CID 26880535

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]sulfanyl-N-(2-ethyl-6-methylphenyl)acetamide?
The IUPAC name of 2-[4-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]sulfanyl-N-(2-ethyl-6-methylphenyl)acetamide (CID 99129990) is 2-[4-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]sulfanyl-N-(2-ethyl-6-methylphenyl)acetamide.
What is the SMILES notation for 2-[4-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]sulfanyl-N-(2-ethyl-6-methylphenyl)acetamide?
The canonical SMILES for 2-[4-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]sulfanyl-N-(2-ethyl-6-methylphenyl)acetamide is CCc1cccc(C)c1NC(=O)CSc1ccc(N2C(=O)[C@H]3CC=CC[C@@H]3C2=O)cc1.
What is the InChIKey of 2-[4-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]sulfanyl-N-(2-ethyl-6-methylphenyl)acetamide?
The InChIKey is NTCMXMIZSLFGBO-SFTDATJTSA-N. The full InChI is InChI=1S/C25H26N2O3S/c1-3-17-8-6-7-16(2)23(17)26-22(28)15-31-19-13-11-18(12-14-19)27-24(29)20-9-4-5-10-21(20)25(27)30/h4-8,11-14,20-21H,3,9-10,15H2,1-2H3,(H,26,28)/t20-,21-/m0/s1.
What are the key properties of 2-[4-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]sulfanyl-N-(2-ethyl-6-methylphenyl)acetamide?
2-[4-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]sulfanyl-N-(2-ethyl-6-methylphenyl)acetamide has a molecular weight of 434.56 g/mol, XLogP of 4.74, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]sulfanyl-N-(2-ethyl-6-methylphenyl)acetamide is sourced from PubChem (CID 99129990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).