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

C27H26N2O2S — CID 110548332

IUPAC3-benzylsulfanyl-1-[4-(dimethylamino)phenyl]-4-(3,4-dimethylphenyl)pyrrole-2,5-dione
SMILESCc1ccc(C2=C(SCc3ccccc3)C(=O)N(c3ccc(N(C)C)cc3)C2=O)cc1C
InChIInChI=1S/C27H26N2O2S/c1-18-10-11-21(16-19(18)2)24-25(32-17-20-8-6-5-7-9-20)27(31)29(26(24)30)23-14-12-22(13-15-23)28(3)4/h5-16H,17H2,1-4H3
InChIKeyGEHLLVFSNMNEOA-UHFFFAOYSA-N
MW442.58 g/mol
LogP5.59
Rot. Bonds6

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

3-benzylsulfanyl-1-[4-(dimethylamino)phenyl]-4-(3,4-dimethylphenyl)pyrrole-2,5-dione (PubChem CID 110548332) has the molecular formula C27H26N2O2S and a molecular weight of 442.58 g/mol. Its IUPAC name is 3-benzylsulfanyl-1-[4-(dimethylamino)phenyl]-4-(3,4-dimethylphenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-benzylsulfanyl-1-[4-(dimethylamino)phenyl]-4-(3,4-dimethylphenyl)pyrrole-2,5-dione
PubChem CID110548332
Molecular FormulaC27H26N2O2S
Molecular Weight442.58 g/mol
Exact Mass442.17
IUPAC Name3-benzylsulfanyl-1-[4-(dimethylamino)phenyl]-4-(3,4-dimethylphenyl)pyrrole-2,5-dione
SMILESCc1ccc(C2=C(SCc3ccccc3)C(=O)N(c3ccc(N(C)C)cc3)C2=O)cc1C
InChIInChI=1S/C27H26N2O2S/c1-18-10-11-21(16-19(18)2)24-25(32-17-20-8-6-5-7-9-20)27(31)29(26(24)30)23-14-12-22(13-15-23)28(3)4/h5-16H,17H2,1-4H3
InChIKeyGEHLLVFSNMNEOA-UHFFFAOYSA-N
XLogP5.59
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.58
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

3-benzylsulfanyl-4-(4-chlorophenyl)-1-[4-(dimethylamino)phenyl]pyrrole-2,5-dione
CID 110569136
3-benzylsulfanyl-4-(4-chlorophenyl)-1-(3,4-dimethylphenyl)pyrrole-2,5-dione
CID 110570611
1-[4-(dimethylamino)phenyl]-3-(3,4-dimethylphenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione
CID 110548330
3-benzylsulfanyl-1-[3-(dimethylamino)phenyl]-4-phenylpyrrole-2,5-dione
CID 110562010
3-benzylsulfanyl-1-(2,5-difluorophenyl)-4-(3,4-dimethylphenyl)pyrrole-2,5-dione
CID 110550908
1-[3-(dimethylamino)phenyl]-3-(3,4-dimethylphenyl)-4-ethylsulfanylpyrrole-2,5-dione
CID 110550801
3-benzylsulfanyl-4-(4-chlorophenyl)-1-[3-(dimethylamino)phenyl]pyrrole-2,5-dione
CID 110571362
1-[4-(dimethylamino)phenyl]-3-ethylsulfanyl-4-phenylpyrrole-2,5-dione
CID 110558740
3-benzylsulfanyl-4-(3,4-dimethoxyphenyl)-1-phenylpyrrole-2,5-dione
CID 110564894
3-benzylsulfanyl-1-(3,4-dimethylphenyl)-4-(2-methoxyphenyl)pyrrole-2,5-dione
CID 110566918
3-[benzyl(methyl)amino]-1-[3-(dimethylamino)phenyl]-4-(3,4-dimethylphenyl)pyrrole-2,5-dione
CID 110550789
3-[benzyl(methyl)amino]-4-(3,4-dimethylphenyl)-1-(4-fluorophenyl)pyrrole-2,5-dione
CID 110549718

Frequently Asked Questions

What is the IUPAC name of 3-benzylsulfanyl-1-[4-(dimethylamino)phenyl]-4-(3,4-dimethylphenyl)pyrrole-2,5-dione?
The IUPAC name of 3-benzylsulfanyl-1-[4-(dimethylamino)phenyl]-4-(3,4-dimethylphenyl)pyrrole-2,5-dione (CID 110548332) is 3-benzylsulfanyl-1-[4-(dimethylamino)phenyl]-4-(3,4-dimethylphenyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-benzylsulfanyl-1-[4-(dimethylamino)phenyl]-4-(3,4-dimethylphenyl)pyrrole-2,5-dione?
The canonical SMILES for 3-benzylsulfanyl-1-[4-(dimethylamino)phenyl]-4-(3,4-dimethylphenyl)pyrrole-2,5-dione is Cc1ccc(C2=C(SCc3ccccc3)C(=O)N(c3ccc(N(C)C)cc3)C2=O)cc1C.
What is the InChIKey of 3-benzylsulfanyl-1-[4-(dimethylamino)phenyl]-4-(3,4-dimethylphenyl)pyrrole-2,5-dione?
The InChIKey is GEHLLVFSNMNEOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O2S/c1-18-10-11-21(16-19(18)2)24-25(32-17-20-8-6-5-7-9-20)27(31)29(26(24)30)23-14-12-22(13-15-23)28(3)4/h5-16H,17H2,1-4H3.
What are the key properties of 3-benzylsulfanyl-1-[4-(dimethylamino)phenyl]-4-(3,4-dimethylphenyl)pyrrole-2,5-dione?
3-benzylsulfanyl-1-[4-(dimethylamino)phenyl]-4-(3,4-dimethylphenyl)pyrrole-2,5-dione has a molecular weight of 442.58 g/mol, XLogP of 5.59, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzylsulfanyl-1-[4-(dimethylamino)phenyl]-4-(3,4-dimethylphenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110548332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).