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

C19H17NO3S — CID 110565944

IUPAC3-benzylsulfanyl-4-(2-methoxyphenyl)-1-methylpyrrole-2,5-dione
SMILESCOc1ccccc1C1=C(SCc2ccccc2)C(=O)N(C)C1=O
InChIInChI=1S/C19H17NO3S/c1-20-18(21)16(14-10-6-7-11-15(14)23-2)17(19(20)22)24-12-13-8-4-3-5-9-13/h3-11H,12H2,1-2H3
InChIKeyIWDNSQMJRRCXKP-UHFFFAOYSA-N
MW339.42 g/mol
LogP3.34
Rot. Bonds5

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

3-benzylsulfanyl-4-(2-methoxyphenyl)-1-methylpyrrole-2,5-dione (PubChem CID 110565944) has the molecular formula C19H17NO3S and a molecular weight of 339.42 g/mol. Its IUPAC name is 3-benzylsulfanyl-4-(2-methoxyphenyl)-1-methylpyrrole-2,5-dione.

Molecular Properties

Compound Name3-benzylsulfanyl-4-(2-methoxyphenyl)-1-methylpyrrole-2,5-dione
PubChem CID110565944
Molecular FormulaC19H17NO3S
Molecular Weight339.42 g/mol
Exact Mass339.09
IUPAC Name3-benzylsulfanyl-4-(2-methoxyphenyl)-1-methylpyrrole-2,5-dione
SMILESCOc1ccccc1C1=C(SCc2ccccc2)C(=O)N(C)C1=O
InChIInChI=1S/C19H17NO3S/c1-20-18(21)16(14-10-6-7-11-15(14)23-2)17(19(20)22)24-12-13-8-4-3-5-9-13/h3-11H,12H2,1-2H3
InChIKeyIWDNSQMJRRCXKP-UHFFFAOYSA-N
XLogP3.34
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.42
LogP ≤ 53.34
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-(2-methylpropyl)pyrrole-2,5-dione
CID 110566312
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-1-(3,4-dimethylphenyl)-4-(2-methoxyphenyl)pyrrole-2,5-dione
CID 110566918
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-benzylsulfanyl-4-(2,4-dichlorophenyl)-1-methylpyrrole-2,5-dione
CID 110568245
3-benzylsulfanyl-4-(3,4-dimethoxyphenyl)-1-phenylpyrrole-2,5-dione
CID 110564894
N-[4-[4-benzylsulfanyl-1-(2-methoxyphenyl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide
CID 110563586
3-ethylsulfanyl-4-(2-methoxyphenyl)-1-naphthalen-1-ylpyrrole-2,5-dione
CID 110567352
1-benzyl-3-chloro-4-(2-methoxyphenyl)pyrrole-2,5-dione
CID 110583813
1-butyl-3-(2-methoxyphenyl)-4-phenylsulfanylpyrrole-2,5-dione
CID 110565822

Frequently Asked Questions

What is the IUPAC name of 3-benzylsulfanyl-4-(2-methoxyphenyl)-1-methylpyrrole-2,5-dione?
The IUPAC name of 3-benzylsulfanyl-4-(2-methoxyphenyl)-1-methylpyrrole-2,5-dione (CID 110565944) is 3-benzylsulfanyl-4-(2-methoxyphenyl)-1-methylpyrrole-2,5-dione.
What is the SMILES notation for 3-benzylsulfanyl-4-(2-methoxyphenyl)-1-methylpyrrole-2,5-dione?
The canonical SMILES for 3-benzylsulfanyl-4-(2-methoxyphenyl)-1-methylpyrrole-2,5-dione is COc1ccccc1C1=C(SCc2ccccc2)C(=O)N(C)C1=O.
What is the InChIKey of 3-benzylsulfanyl-4-(2-methoxyphenyl)-1-methylpyrrole-2,5-dione?
The InChIKey is IWDNSQMJRRCXKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO3S/c1-20-18(21)16(14-10-6-7-11-15(14)23-2)17(19(20)22)24-12-13-8-4-3-5-9-13/h3-11H,12H2,1-2H3.
What are the key properties of 3-benzylsulfanyl-4-(2-methoxyphenyl)-1-methylpyrrole-2,5-dione?
3-benzylsulfanyl-4-(2-methoxyphenyl)-1-methylpyrrole-2,5-dione has a molecular weight of 339.42 g/mol, XLogP of 3.34, 5 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-methylpyrrole-2,5-dione is sourced from PubChem (CID 110565944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).