3-benzylsulfanyl-4-(4-chlorophenyl)-1-ethylpyrrole-2,5-dione

C19H16ClNO2S — CID 110569666

IUPAC3-benzylsulfanyl-4-(4-chlorophenyl)-1-ethylpyrrole-2,5-dione
SMILESCCN1C(=O)C(SCc2ccccc2)=C(c2ccc(Cl)cc2)C1=O
InChIInChI=1S/C19H16ClNO2S/c1-2-21-18(22)16(14-8-10-15(20)11-9-14)17(19(21)23)24-12-13-6-4-3-5-7-13/h3-11H,2,12H2,1H3
InChIKeyCALXXPYGXBBXEW-UHFFFAOYSA-N
MW357.86 g/mol
LogP4.37
Rot. Bonds5

About 3-benzylsulfanyl-4-(4-chlorophenyl)-1-ethylpyrrole-2,5-dione

3-benzylsulfanyl-4-(4-chlorophenyl)-1-ethylpyrrole-2,5-dione (PubChem CID 110569666) has the molecular formula C19H16ClNO2S and a molecular weight of 357.86 g/mol. Its IUPAC name is 3-benzylsulfanyl-4-(4-chlorophenyl)-1-ethylpyrrole-2,5-dione.

Molecular Properties

Compound Name3-benzylsulfanyl-4-(4-chlorophenyl)-1-ethylpyrrole-2,5-dione
PubChem CID110569666
Molecular FormulaC19H16ClNO2S
Molecular Weight357.86 g/mol
Exact Mass357.06
IUPAC Name3-benzylsulfanyl-4-(4-chlorophenyl)-1-ethylpyrrole-2,5-dione
SMILESCCN1C(=O)C(SCc2ccccc2)=C(c2ccc(Cl)cc2)C1=O
InChIInChI=1S/C19H16ClNO2S/c1-2-21-18(22)16(14-8-10-15(20)11-9-14)17(19(21)23)24-12-13-6-4-3-5-7-13/h3-11H,2,12H2,1H3
InChIKeyCALXXPYGXBBXEW-UHFFFAOYSA-N
XLogP4.37
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.86
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-benzylsulfanyl-4-(4-chlorophenyl)-1-(2-methylphenyl)pyrrole-2,5-dione
CID 110571336
3-(4-chlorophenyl)sulfanyl-1-ethyl-4-phenylpyrrole-2,5-dione
CID 110559442
3-benzylsulfanyl-4-(4-methylphenyl)-1-propylpyrrole-2,5-dione
CID 110572421
3-benzylsulfanyl-4-(4-chlorophenyl)-1-(2,3-dimethylphenyl)pyrrole-2,5-dione
CID 110570761
3-benzylsulfanyl-4-(4-chlorophenyl)-1-(4-ethoxyphenyl)pyrrole-2,5-dione
CID 110570683
3-benzylsulfanyl-1-butyl-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110572382
3-benzylsulfanyl-4-(4-chlorophenyl)-1-(4-fluorophenyl)pyrrole-2,5-dione
CID 110570418
3-benzylsulfanyl-1-(4-chlorophenyl)-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110545229
3-benzylsulfanyl-4-(4-chlorophenyl)-1-(3,4-dimethylphenyl)pyrrole-2,5-dione
CID 110570611
3-benzylsulfanyl-4-(4-chlorophenyl)-1-[4-(dimethylamino)phenyl]pyrrole-2,5-dione
CID 110569136
1-benzyl-3-(4-chlorophenyl)-4-(2-hydroxyethylsulfanyl)pyrrole-2,5-dione
CID 110569513
3-benzylsulfanyl-4-(4-methylphenyl)-1-(pyridin-4-ylmethyl)pyrrole-2,5-dione
CID 110572267

Frequently Asked Questions

What is the IUPAC name of 3-benzylsulfanyl-4-(4-chlorophenyl)-1-ethylpyrrole-2,5-dione?
The IUPAC name of 3-benzylsulfanyl-4-(4-chlorophenyl)-1-ethylpyrrole-2,5-dione (CID 110569666) is 3-benzylsulfanyl-4-(4-chlorophenyl)-1-ethylpyrrole-2,5-dione.
What is the SMILES notation for 3-benzylsulfanyl-4-(4-chlorophenyl)-1-ethylpyrrole-2,5-dione?
The canonical SMILES for 3-benzylsulfanyl-4-(4-chlorophenyl)-1-ethylpyrrole-2,5-dione is CCN1C(=O)C(SCc2ccccc2)=C(c2ccc(Cl)cc2)C1=O.
What is the InChIKey of 3-benzylsulfanyl-4-(4-chlorophenyl)-1-ethylpyrrole-2,5-dione?
The InChIKey is CALXXPYGXBBXEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClNO2S/c1-2-21-18(22)16(14-8-10-15(20)11-9-14)17(19(21)23)24-12-13-6-4-3-5-7-13/h3-11H,2,12H2,1H3.
What are the key properties of 3-benzylsulfanyl-4-(4-chlorophenyl)-1-ethylpyrrole-2,5-dione?
3-benzylsulfanyl-4-(4-chlorophenyl)-1-ethylpyrrole-2,5-dione has a molecular weight of 357.86 g/mol, XLogP of 4.37, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzylsulfanyl-4-(4-chlorophenyl)-1-ethylpyrrole-2,5-dione is sourced from PubChem (CID 110569666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).