2-benzylsulfanyl-N-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]acetamide

C22H22N2O4S — CID 17362294

IUPAC2-benzylsulfanyl-N-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]acetamide
SMILESO=C(CSCc1ccccc1)Nc1ccc2c(c1)C(=O)N(CC1CCCO1)C2=O
InChIInChI=1S/C22H22N2O4S/c25-20(14-29-13-15-5-2-1-3-6-15)23-16-8-9-18-19(11-16)22(27)24(21(18)26)12-17-7-4-10-28-17/h1-3,5-6,8-9,11,17H,4,7,10,12-14H2,(H,23,25)
InChIKeyYCNVFXZYGSHJOP-UHFFFAOYSA-N
MW410.50 g/mol
LogP3.33
Rot. Bonds7

About 2-benzylsulfanyl-N-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]acetamide

2-benzylsulfanyl-N-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]acetamide (PubChem CID 17362294) has the molecular formula C22H22N2O4S and a molecular weight of 410.50 g/mol. Its IUPAC name is 2-benzylsulfanyl-N-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]acetamide.

Molecular Properties

Compound Name2-benzylsulfanyl-N-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]acetamide
PubChem CID17362294
Molecular FormulaC22H22N2O4S
Molecular Weight410.50 g/mol
Exact Mass410.13
IUPAC Name2-benzylsulfanyl-N-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]acetamide
SMILESO=C(CSCc1ccccc1)Nc1ccc2c(c1)C(=O)N(CC1CCCO1)C2=O
InChIInChI=1S/C22H22N2O4S/c25-20(14-29-13-15-5-2-1-3-6-15)23-16-8-9-18-19(11-16)22(27)24(21(18)26)12-17-7-4-10-28-17/h1-3,5-6,8-9,11,17H,4,7,10,12-14H2,(H,23,25)
InChIKeyYCNVFXZYGSHJOP-UHFFFAOYSA-N
XLogP3.33
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]-2-(2-phenylethylsulfanyl)acetamide
CID 17362378
N-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]-2-phenoxyacetamide
CID 2936153
3-chloro-N-[1,3-dioxo-2-[[(2S)-oxolan-2-yl]methyl]isoindol-5-yl]propanamide
CID 40869687
N-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]furan-2-carboxamide
CID 2976308
N-[3-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]oxyphenyl]-2-[(4-nitrophenyl)methylsulfanyl]acetamide
CID 17362103
(E)-4-[[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]amino]-4-oxobut-2-enoic acid
CID 17362362
N-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide
CID 17362324
(2R)-N-[1,3-dioxo-2-[[(2R)-oxolan-2-yl]methyl]isoindol-5-yl]oxolane-2-carboxamide
CID 9324664
3-cyclohexyl-N-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]propanamide
CID 17362217
N-[1,3-dioxo-2-[[(2R)-oxolan-2-yl]methyl]isoindol-5-yl]-4-(propanoylamino)benzamide
CID 2221820
5-bromo-N-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]furan-2-carboxamide
CID 17296711
2-(3,4-dimethylphenoxy)-N-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]acetamide
CID 17362276

Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-N-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]acetamide?
The IUPAC name of 2-benzylsulfanyl-N-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]acetamide (CID 17362294) is 2-benzylsulfanyl-N-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]acetamide.
What is the SMILES notation for 2-benzylsulfanyl-N-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]acetamide?
The canonical SMILES for 2-benzylsulfanyl-N-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]acetamide is O=C(CSCc1ccccc1)Nc1ccc2c(c1)C(=O)N(CC1CCCO1)C2=O.
What is the InChIKey of 2-benzylsulfanyl-N-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]acetamide?
The InChIKey is YCNVFXZYGSHJOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O4S/c25-20(14-29-13-15-5-2-1-3-6-15)23-16-8-9-18-19(11-16)22(27)24(21(18)26)12-17-7-4-10-28-17/h1-3,5-6,8-9,11,17H,4,7,10,12-14H2,(H,23,25).
What are the key properties of 2-benzylsulfanyl-N-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]acetamide?
2-benzylsulfanyl-N-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]acetamide has a molecular weight of 410.50 g/mol, XLogP of 3.33, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-N-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]acetamide is sourced from PubChem (CID 17362294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).