3-benzylsulfanyl-1-[3-(dimethylamino)phenyl]-4-phenylpyrrole-2,5-dione

C25H22N2O2S — CID 110562010

IUPAC3-benzylsulfanyl-1-[3-(dimethylamino)phenyl]-4-phenylpyrrole-2,5-dione
SMILESCN(C)c1cccc(N2C(=O)C(SCc3ccccc3)=C(c3ccccc3)C2=O)c1
InChIInChI=1S/C25H22N2O2S/c1-26(2)20-14-9-15-21(16-20)27-24(28)22(19-12-7-4-8-13-19)23(25(27)29)30-17-18-10-5-3-6-11-18/h3-16H,17H2,1-2H3
InChIKeyNWMQUSWIPJREFY-UHFFFAOYSA-N
MW414.53 g/mol
LogP4.97
Rot. Bonds6

About 3-benzylsulfanyl-1-[3-(dimethylamino)phenyl]-4-phenylpyrrole-2,5-dione

3-benzylsulfanyl-1-[3-(dimethylamino)phenyl]-4-phenylpyrrole-2,5-dione (PubChem CID 110562010) has the molecular formula C25H22N2O2S and a molecular weight of 414.53 g/mol. Its IUPAC name is 3-benzylsulfanyl-1-[3-(dimethylamino)phenyl]-4-phenylpyrrole-2,5-dione.

Molecular Properties

Compound Name3-benzylsulfanyl-1-[3-(dimethylamino)phenyl]-4-phenylpyrrole-2,5-dione
PubChem CID110562010
Molecular FormulaC25H22N2O2S
Molecular Weight414.53 g/mol
Exact Mass414.14
IUPAC Name3-benzylsulfanyl-1-[3-(dimethylamino)phenyl]-4-phenylpyrrole-2,5-dione
SMILESCN(C)c1cccc(N2C(=O)C(SCc3ccccc3)=C(c3ccccc3)C2=O)c1
InChIInChI=1S/C25H22N2O2S/c1-26(2)20-14-9-15-21(16-20)27-24(28)22(19-12-7-4-8-13-19)23(25(27)29)30-17-18-10-5-3-6-11-18/h3-16H,17H2,1-2H3
InChIKeyNWMQUSWIPJREFY-UHFFFAOYSA-N
XLogP4.97
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.53
LogP ≤ 54.97
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-(4-chlorophenyl)-1-[3-(dimethylamino)phenyl]pyrrole-2,5-dione
CID 110571362
3-benzylsulfanyl-4-(4-chlorophenyl)-1-[4-(dimethylamino)phenyl]pyrrole-2,5-dione
CID 110569136
3-benzylsulfanyl-1-[4-(dimethylamino)phenyl]-4-(3,4-dimethylphenyl)pyrrole-2,5-dione
CID 110548332
1-[3-(dimethylamino)phenyl]-3-(3,4-dimethylphenyl)-4-ethylsulfanylpyrrole-2,5-dione
CID 110550801
1-[4-(dimethylamino)phenyl]-3-ethylsulfanyl-4-phenylpyrrole-2,5-dione
CID 110558740
3-benzylsulfanyl-4-phenyl-1-[4-(trifluoromethyl)phenyl]pyrrole-2,5-dione
CID 110562072
3-benzylsulfanyl-1-(3-fluorophenyl)-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione
CID 110575746
3-benzylsulfanyl-4-(4-chlorophenyl)-1-(3,4-dimethylphenyl)pyrrole-2,5-dione
CID 110570611
3-benzylsulfanyl-4-(3,4-dimethoxyphenyl)-1-phenylpyrrole-2,5-dione
CID 110564894
3-benzylsulfanyl-1-(3,5-dimethylphenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110542015
3-benzylsulfanyl-4-(2,4-dimethylphenyl)-1-(3-fluorophenyl)pyrrole-2,5-dione
CID 110579296
3-benzylsulfanyl-1-(3-chloro-4-methoxyphenyl)-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110573475

Frequently Asked Questions

What is the IUPAC name of 3-benzylsulfanyl-1-[3-(dimethylamino)phenyl]-4-phenylpyrrole-2,5-dione?
The IUPAC name of 3-benzylsulfanyl-1-[3-(dimethylamino)phenyl]-4-phenylpyrrole-2,5-dione (CID 110562010) is 3-benzylsulfanyl-1-[3-(dimethylamino)phenyl]-4-phenylpyrrole-2,5-dione.
What is the SMILES notation for 3-benzylsulfanyl-1-[3-(dimethylamino)phenyl]-4-phenylpyrrole-2,5-dione?
The canonical SMILES for 3-benzylsulfanyl-1-[3-(dimethylamino)phenyl]-4-phenylpyrrole-2,5-dione is CN(C)c1cccc(N2C(=O)C(SCc3ccccc3)=C(c3ccccc3)C2=O)c1.
What is the InChIKey of 3-benzylsulfanyl-1-[3-(dimethylamino)phenyl]-4-phenylpyrrole-2,5-dione?
The InChIKey is NWMQUSWIPJREFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O2S/c1-26(2)20-14-9-15-21(16-20)27-24(28)22(19-12-7-4-8-13-19)23(25(27)29)30-17-18-10-5-3-6-11-18/h3-16H,17H2,1-2H3.
What are the key properties of 3-benzylsulfanyl-1-[3-(dimethylamino)phenyl]-4-phenylpyrrole-2,5-dione?
3-benzylsulfanyl-1-[3-(dimethylamino)phenyl]-4-phenylpyrrole-2,5-dione has a molecular weight of 414.53 g/mol, XLogP of 4.97, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzylsulfanyl-1-[3-(dimethylamino)phenyl]-4-phenylpyrrole-2,5-dione is sourced from PubChem (CID 110562010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).