3-benzylsulfanyl-4-(2-methoxyphenyl)-1-(2-methylpropyl)pyrrole-2,5-dione

C22H23NO3S — CID 110566312

IUPAC3-benzylsulfanyl-4-(2-methoxyphenyl)-1-(2-methylpropyl)pyrrole-2,5-dione
SMILESCOc1ccccc1C1=C(SCc2ccccc2)C(=O)N(CC(C)C)C1=O
InChIInChI=1S/C22H23NO3S/c1-15(2)13-23-21(24)19(17-11-7-8-12-18(17)26-3)20(22(23)25)27-14-16-9-5-4-6-10-16/h4-12,15H,13-14H2,1-3H3
InChIKeyGFTHMVGGYNMCQT-UHFFFAOYSA-N
MW381.50 g/mol
LogP4.36
Rot. Bonds7

About 3-benzylsulfanyl-4-(2-methoxyphenyl)-1-(2-methylpropyl)pyrrole-2,5-dione

3-benzylsulfanyl-4-(2-methoxyphenyl)-1-(2-methylpropyl)pyrrole-2,5-dione (PubChem CID 110566312) has the molecular formula C22H23NO3S and a molecular weight of 381.50 g/mol. Its IUPAC name is 3-benzylsulfanyl-4-(2-methoxyphenyl)-1-(2-methylpropyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-benzylsulfanyl-4-(2-methoxyphenyl)-1-(2-methylpropyl)pyrrole-2,5-dione
PubChem CID110566312
Molecular FormulaC22H23NO3S
Molecular Weight381.50 g/mol
Exact Mass381.14
IUPAC Name3-benzylsulfanyl-4-(2-methoxyphenyl)-1-(2-methylpropyl)pyrrole-2,5-dione
SMILESCOc1ccccc1C1=C(SCc2ccccc2)C(=O)N(CC(C)C)C1=O
InChIInChI=1S/C22H23NO3S/c1-15(2)13-23-21(24)19(17-11-7-8-12-18(17)26-3)20(22(23)25)27-14-16-9-5-4-6-10-16/h4-12,15H,13-14H2,1-3H3
InChIKeyGFTHMVGGYNMCQT-UHFFFAOYSA-N
XLogP4.36
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.50
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-benzylsulfanyl-4-(2-methoxyphenyl)-1-methylpyrrole-2,5-dione
CID 110565944
3-benzylsulfanyl-1-[(4-fluorophenyl)methyl]-4-(2-methoxyphenyl)pyrrole-2,5-dione
CID 110566216
3-benzylsulfanyl-1-(3-ethoxypropyl)-4-(2-methoxyphenyl)pyrrole-2,5-dione
CID 110566462
3-benzylsulfanyl-4-(4-fluorophenyl)-1-(2-methylpropyl)pyrrole-2,5-dione
CID 110544219
3-benzylsulfanyl-1-(3,4-dimethylphenyl)-4-(2-methoxyphenyl)pyrrole-2,5-dione
CID 110566918
3-hydroxy-4-(2-methoxyphenyl)-1-(2-methylpropyl)pyrrole-2,5-dione
CID 110581599
3-anilino-4-(2-methoxyphenyl)-1-(2-methylpropyl)pyrrole-2,5-dione
CID 110597852
3-benzylsulfanyl-1-(5-chloro-2-methylphenyl)-4-(2-methoxyphenyl)pyrrole-2,5-dione
CID 110566858
3-benzylsulfanyl-1-(4-chloro-2-methylphenyl)-4-(2-methoxyphenyl)pyrrole-2,5-dione
CID 110567547
3-(4-fluoroanilino)-4-(2-methoxyphenyl)-1-(2-methylpropyl)pyrrole-2,5-dione
CID 110597837
3-(3,5-dimethoxyanilino)-4-(2-methoxyphenyl)-1-(2-methylpropyl)pyrrole-2,5-dione
CID 110597827
3-(3,4-dihydro-2H-quinolin-1-yl)-4-(2-methoxyphenyl)-1-(2-methylpropyl)pyrrole-2,5-dione
CID 110566300

Frequently Asked Questions

What is the IUPAC name of 3-benzylsulfanyl-4-(2-methoxyphenyl)-1-(2-methylpropyl)pyrrole-2,5-dione?
The IUPAC name of 3-benzylsulfanyl-4-(2-methoxyphenyl)-1-(2-methylpropyl)pyrrole-2,5-dione (CID 110566312) is 3-benzylsulfanyl-4-(2-methoxyphenyl)-1-(2-methylpropyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-benzylsulfanyl-4-(2-methoxyphenyl)-1-(2-methylpropyl)pyrrole-2,5-dione?
The canonical SMILES for 3-benzylsulfanyl-4-(2-methoxyphenyl)-1-(2-methylpropyl)pyrrole-2,5-dione is COc1ccccc1C1=C(SCc2ccccc2)C(=O)N(CC(C)C)C1=O.
What is the InChIKey of 3-benzylsulfanyl-4-(2-methoxyphenyl)-1-(2-methylpropyl)pyrrole-2,5-dione?
The InChIKey is GFTHMVGGYNMCQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO3S/c1-15(2)13-23-21(24)19(17-11-7-8-12-18(17)26-3)20(22(23)25)27-14-16-9-5-4-6-10-16/h4-12,15H,13-14H2,1-3H3.
What are the key properties of 3-benzylsulfanyl-4-(2-methoxyphenyl)-1-(2-methylpropyl)pyrrole-2,5-dione?
3-benzylsulfanyl-4-(2-methoxyphenyl)-1-(2-methylpropyl)pyrrole-2,5-dione has a molecular weight of 381.50 g/mol, XLogP of 4.36, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzylsulfanyl-4-(2-methoxyphenyl)-1-(2-methylpropyl)pyrrole-2,5-dione is sourced from PubChem (CID 110566312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).