2-benzyl-N-(3-methylsulfanylphenyl)-1,3-dioxoisoindole-5-carboxamide

C23H18N2O3S — CID 9403087

IUPAC2-benzyl-N-(3-methylsulfanylphenyl)-1,3-dioxoisoindole-5-carboxamide
SMILESCSc1cccc(NC(=O)c2ccc3c(c2)C(=O)N(Cc2ccccc2)C3=O)c1
InChIInChI=1S/C23H18N2O3S/c1-29-18-9-5-8-17(13-18)24-21(26)16-10-11-19-20(12-16)23(28)25(22(19)27)14-15-6-3-2-4-7-15/h2-13H,14H2,1H3,(H,24,26)
InChIKeyYDGODSUMFBIHHS-UHFFFAOYSA-N
MW402.48 g/mol
LogP4.46
Rot. Bonds5

About 2-benzyl-N-(3-methylsulfanylphenyl)-1,3-dioxoisoindole-5-carboxamide

2-benzyl-N-(3-methylsulfanylphenyl)-1,3-dioxoisoindole-5-carboxamide (PubChem CID 9403087) has the molecular formula C23H18N2O3S and a molecular weight of 402.48 g/mol. Its IUPAC name is 2-benzyl-N-(3-methylsulfanylphenyl)-1,3-dioxoisoindole-5-carboxamide.

Molecular Properties

Compound Name2-benzyl-N-(3-methylsulfanylphenyl)-1,3-dioxoisoindole-5-carboxamide
PubChem CID9403087
Molecular FormulaC23H18N2O3S
Molecular Weight402.48 g/mol
Exact Mass402.10
IUPAC Name2-benzyl-N-(3-methylsulfanylphenyl)-1,3-dioxoisoindole-5-carboxamide
SMILESCSc1cccc(NC(=O)c2ccc3c(c2)C(=O)N(Cc2ccccc2)C3=O)c1
InChIInChI=1S/C23H18N2O3S/c1-29-18-9-5-8-17(13-18)24-21(26)16-10-11-19-20(12-16)23(28)25(22(19)27)14-15-6-3-2-4-7-15/h2-13H,14H2,1H3,(H,24,26)
InChIKeyYDGODSUMFBIHHS-UHFFFAOYSA-N
XLogP4.46
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.48
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(2-benzyl-1,3-dioxoisoindol-5-yl)-4-hydroxybenzamide
CID 135358086
4-[(1,3-dioxoisoindol-2-yl)methyl]-N-(4-methylsulfanylphenyl)benzamide
CID 33012346
2-benzyl-N-(1-methylpyrazol-4-yl)-1,3-dioxoisoindole-5-carboxamide
CID 32604284
1,3-dioxo-N-phenyl-2-(pyridin-3-ylmethyl)isoindole-5-carboxamide
CID 2993985
4-(1,3-dioxoisoindol-2-yl)-N-(3-methylsulfanylphenyl)benzamide
CID 9402903
4-[(1,3-dioxoisoindol-2-yl)methyl]-N-phenylbenzamide
CID 2995396
2-benzyl-N-methylsulfonyl-1,3-dioxoisoindole-5-carboxamide
CID 146154199
2-[(2-benzyl-1,3-dioxoisoindole-5-carbonyl)amino]-5-chlorobenzoic acid
CID 155532441
2-benzyl-1,3-dioxoisoindole-5-carboxylic acid
CID 748193
N-(4-methylphenyl)-1,3-dioxo-2-(pyridin-4-ylmethyl)isoindole-5-carboxamide
CID 2664713
2-(1,3-dioxoisoindol-2-yl)-N-(3-methylsulfanylphenyl)acetamide
CID 2640778
N-(3-hydroxyphenyl)-1,3-dioxo-2-(pyridin-3-ylmethyl)isoindole-5-carboxamide
CID 2185532

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-N-(3-methylsulfanylphenyl)-1,3-dioxoisoindole-5-carboxamide?
The IUPAC name of 2-benzyl-N-(3-methylsulfanylphenyl)-1,3-dioxoisoindole-5-carboxamide (CID 9403087) is 2-benzyl-N-(3-methylsulfanylphenyl)-1,3-dioxoisoindole-5-carboxamide.
What is the SMILES notation for 2-benzyl-N-(3-methylsulfanylphenyl)-1,3-dioxoisoindole-5-carboxamide?
The canonical SMILES for 2-benzyl-N-(3-methylsulfanylphenyl)-1,3-dioxoisoindole-5-carboxamide is CSc1cccc(NC(=O)c2ccc3c(c2)C(=O)N(Cc2ccccc2)C3=O)c1.
What is the InChIKey of 2-benzyl-N-(3-methylsulfanylphenyl)-1,3-dioxoisoindole-5-carboxamide?
The InChIKey is YDGODSUMFBIHHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N2O3S/c1-29-18-9-5-8-17(13-18)24-21(26)16-10-11-19-20(12-16)23(28)25(22(19)27)14-15-6-3-2-4-7-15/h2-13H,14H2,1H3,(H,24,26).
What are the key properties of 2-benzyl-N-(3-methylsulfanylphenyl)-1,3-dioxoisoindole-5-carboxamide?
2-benzyl-N-(3-methylsulfanylphenyl)-1,3-dioxoisoindole-5-carboxamide has a molecular weight of 402.48 g/mol, XLogP of 4.46, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-N-(3-methylsulfanylphenyl)-1,3-dioxoisoindole-5-carboxamide is sourced from PubChem (CID 9403087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).