3-benzylsulfanyl-4-(2,4-dichlorophenyl)-1-(2-propan-2-yloxyethyl)pyrrole-2,5-dione

C22H21Cl2NO3S — CID 110568301

IUPAC3-benzylsulfanyl-4-(2,4-dichlorophenyl)-1-(2-propan-2-yloxyethyl)pyrrole-2,5-dione
SMILESCC(C)OCCN1C(=O)C(SCc2ccccc2)=C(c2ccc(Cl)cc2Cl)C1=O
InChIInChI=1S/C22H21Cl2NO3S/c1-14(2)28-11-10-25-21(26)19(17-9-8-16(23)12-18(17)24)20(22(25)27)29-13-15-6-4-3-5-7-15/h3-9,12,14H,10-11,13H2,1-2H3
InChIKeyIXJUDSPAAUCOGV-UHFFFAOYSA-N
MW450.39 g/mol
LogP5.43
Rot. Bonds8

About 3-benzylsulfanyl-4-(2,4-dichlorophenyl)-1-(2-propan-2-yloxyethyl)pyrrole-2,5-dione

3-benzylsulfanyl-4-(2,4-dichlorophenyl)-1-(2-propan-2-yloxyethyl)pyrrole-2,5-dione (PubChem CID 110568301) has the molecular formula C22H21Cl2NO3S and a molecular weight of 450.39 g/mol. Its IUPAC name is 3-benzylsulfanyl-4-(2,4-dichlorophenyl)-1-(2-propan-2-yloxyethyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-benzylsulfanyl-4-(2,4-dichlorophenyl)-1-(2-propan-2-yloxyethyl)pyrrole-2,5-dione
PubChem CID110568301
Molecular FormulaC22H21Cl2NO3S
Molecular Weight450.39 g/mol
Exact Mass449.06
IUPAC Name3-benzylsulfanyl-4-(2,4-dichlorophenyl)-1-(2-propan-2-yloxyethyl)pyrrole-2,5-dione
SMILESCC(C)OCCN1C(=O)C(SCc2ccccc2)=C(c2ccc(Cl)cc2Cl)C1=O
InChIInChI=1S/C22H21Cl2NO3S/c1-14(2)28-11-10-25-21(26)19(17-9-8-16(23)12-18(17)24)20(22(25)27)29-13-15-6-4-3-5-7-15/h3-9,12,14H,10-11,13H2,1-2H3
InChIKeyIXJUDSPAAUCOGV-UHFFFAOYSA-N
XLogP5.43
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.39
LogP ≤ 55.43
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-(2,4-dichlorophenyl)-4-ethylsulfanyl-1-(2-propan-2-yloxyethyl)pyrrole-2,5-dione
CID 110568298
1-benzyl-3-benzylsulfanyl-4-(2,4-dichlorophenyl)pyrrole-2,5-dione
CID 110568071
3-benzylsulfanyl-4-(2,4-dichlorophenyl)-1-methylpyrrole-2,5-dione
CID 110568245
3-(2,4-dichlorophenyl)-4-(furan-2-ylmethylsulfanyl)-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione
CID 110568407
3-benzylsulfanyl-4-(2,4-dichlorophenyl)-1-(2-methylphenyl)pyrrole-2,5-dione
CID 110568943
1-(3-butoxypropyl)-3-(2,4-dichlorophenyl)-4-ethylsulfanylpyrrole-2,5-dione
CID 110568535
3-(2,4-dichlorophenyl)-1-(3-ethoxypropyl)-4-(2-hydroxyethylsulfanyl)pyrrole-2,5-dione
CID 110568563
3-(2,4-dichlorophenyl)-4-ethylsulfanyl-1-octylpyrrole-2,5-dione
CID 110568582
3-(2,4-dichlorophenyl)-4-(2-hydroxyethylsulfanyl)-1-(2-methylpropyl)pyrrole-2,5-dione
CID 110568464
3-(2,4-dichlorophenyl)-1-ethyl-4-phenylsulfanylpyrrole-2,5-dione
CID 110568201
2-(2-propan-2-yloxyethyl)isoindole-1,3-dione
CID 58120400
3-benzylsulfanyl-4-(4-chlorophenyl)-1-ethylpyrrole-2,5-dione
CID 110569666

Frequently Asked Questions

What is the IUPAC name of 3-benzylsulfanyl-4-(2,4-dichlorophenyl)-1-(2-propan-2-yloxyethyl)pyrrole-2,5-dione?
The IUPAC name of 3-benzylsulfanyl-4-(2,4-dichlorophenyl)-1-(2-propan-2-yloxyethyl)pyrrole-2,5-dione (CID 110568301) is 3-benzylsulfanyl-4-(2,4-dichlorophenyl)-1-(2-propan-2-yloxyethyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-benzylsulfanyl-4-(2,4-dichlorophenyl)-1-(2-propan-2-yloxyethyl)pyrrole-2,5-dione?
The canonical SMILES for 3-benzylsulfanyl-4-(2,4-dichlorophenyl)-1-(2-propan-2-yloxyethyl)pyrrole-2,5-dione is CC(C)OCCN1C(=O)C(SCc2ccccc2)=C(c2ccc(Cl)cc2Cl)C1=O.
What is the InChIKey of 3-benzylsulfanyl-4-(2,4-dichlorophenyl)-1-(2-propan-2-yloxyethyl)pyrrole-2,5-dione?
The InChIKey is IXJUDSPAAUCOGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21Cl2NO3S/c1-14(2)28-11-10-25-21(26)19(17-9-8-16(23)12-18(17)24)20(22(25)27)29-13-15-6-4-3-5-7-15/h3-9,12,14H,10-11,13H2,1-2H3.
What are the key properties of 3-benzylsulfanyl-4-(2,4-dichlorophenyl)-1-(2-propan-2-yloxyethyl)pyrrole-2,5-dione?
3-benzylsulfanyl-4-(2,4-dichlorophenyl)-1-(2-propan-2-yloxyethyl)pyrrole-2,5-dione has a molecular weight of 450.39 g/mol, XLogP of 5.43, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzylsulfanyl-4-(2,4-dichlorophenyl)-1-(2-propan-2-yloxyethyl)pyrrole-2,5-dione is sourced from PubChem (CID 110568301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).