2-benzylsulfanyl-N-(1,3-dioxoisoindol-5-yl)acetamide

C17H14N2O3S — CID 974864

IUPAC2-benzylsulfanyl-N-(1,3-dioxoisoindol-5-yl)acetamide
SMILESO=C(CSCc1ccccc1)Nc1ccc2c(c1)C(=O)NC2=O
InChIInChI=1S/C17H14N2O3S/c20-15(10-23-9-11-4-2-1-3-5-11)18-12-6-7-13-14(8-12)17(22)19-16(13)21/h1-8H,9-10H2,(H,18,20)(H,19,21,22)
InChIKeyBUZSXLUHIQGVDV-UHFFFAOYSA-N
MW326.38 g/mol
LogP2.44
Rot. Bonds5

About 2-benzylsulfanyl-N-(1,3-dioxoisoindol-5-yl)acetamide

2-benzylsulfanyl-N-(1,3-dioxoisoindol-5-yl)acetamide (PubChem CID 974864) has the molecular formula C17H14N2O3S and a molecular weight of 326.38 g/mol. Its IUPAC name is 2-benzylsulfanyl-N-(1,3-dioxoisoindol-5-yl)acetamide.

Molecular Properties

Compound Name2-benzylsulfanyl-N-(1,3-dioxoisoindol-5-yl)acetamide
PubChem CID974864
Molecular FormulaC17H14N2O3S
Molecular Weight326.38 g/mol
Exact Mass326.07
IUPAC Name2-benzylsulfanyl-N-(1,3-dioxoisoindol-5-yl)acetamide
SMILESO=C(CSCc1ccccc1)Nc1ccc2c(c1)C(=O)NC2=O
InChIInChI=1S/C17H14N2O3S/c20-15(10-23-9-11-4-2-1-3-5-11)18-12-6-7-13-14(8-12)17(22)19-16(13)21/h1-8H,9-10H2,(H,18,20)(H,19,21,22)
InChIKeyBUZSXLUHIQGVDV-UHFFFAOYSA-N
XLogP2.44
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.38
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-N-(1,3-dioxoisoindol-5-yl)acetamide?
The IUPAC name of 2-benzylsulfanyl-N-(1,3-dioxoisoindol-5-yl)acetamide (CID 974864) is 2-benzylsulfanyl-N-(1,3-dioxoisoindol-5-yl)acetamide.
What is the SMILES notation for 2-benzylsulfanyl-N-(1,3-dioxoisoindol-5-yl)acetamide?
The canonical SMILES for 2-benzylsulfanyl-N-(1,3-dioxoisoindol-5-yl)acetamide is O=C(CSCc1ccccc1)Nc1ccc2c(c1)C(=O)NC2=O.
What is the InChIKey of 2-benzylsulfanyl-N-(1,3-dioxoisoindol-5-yl)acetamide?
The InChIKey is BUZSXLUHIQGVDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O3S/c20-15(10-23-9-11-4-2-1-3-5-11)18-12-6-7-13-14(8-12)17(22)19-16(13)21/h1-8H,9-10H2,(H,18,20)(H,19,21,22).
What are the key properties of 2-benzylsulfanyl-N-(1,3-dioxoisoindol-5-yl)acetamide?
2-benzylsulfanyl-N-(1,3-dioxoisoindol-5-yl)acetamide has a molecular weight of 326.38 g/mol, XLogP of 2.44, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-N-(1,3-dioxoisoindol-5-yl)acetamide is sourced from PubChem (CID 974864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).