1-[4-(dimethylamino)phenyl]-3-(3,4-dimethylphenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione

C23H26N2O2S — CID 110548330

IUPAC1-[4-(dimethylamino)phenyl]-3-(3,4-dimethylphenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione
SMILESCc1ccc(C2=C(SC(C)C)C(=O)N(c3ccc(N(C)C)cc3)C2=O)cc1C
InChIInChI=1S/C23H26N2O2S/c1-14(2)28-21-20(17-8-7-15(3)16(4)13-17)22(26)25(23(21)27)19-11-9-18(10-12-19)24(5)6/h7-14H,1-6H3
InChIKeyNUOTYDWRXDSVOI-UHFFFAOYSA-N
MW394.54 g/mol
LogP4.80
Rot. Bonds5

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

1-[4-(dimethylamino)phenyl]-3-(3,4-dimethylphenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione (PubChem CID 110548330) has the molecular formula C23H26N2O2S and a molecular weight of 394.54 g/mol. Its IUPAC name is 1-[4-(dimethylamino)phenyl]-3-(3,4-dimethylphenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione.

Molecular Properties

Compound Name1-[4-(dimethylamino)phenyl]-3-(3,4-dimethylphenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione
PubChem CID110548330
Molecular FormulaC23H26N2O2S
Molecular Weight394.54 g/mol
Exact Mass394.17
IUPAC Name1-[4-(dimethylamino)phenyl]-3-(3,4-dimethylphenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione
SMILESCc1ccc(C2=C(SC(C)C)C(=O)N(c3ccc(N(C)C)cc3)C2=O)cc1C
InChIInChI=1S/C23H26N2O2S/c1-14(2)28-21-20(17-8-7-15(3)16(4)13-17)22(26)25(23(21)27)19-11-9-18(10-12-19)24(5)6/h7-14H,1-6H3
InChIKeyNUOTYDWRXDSVOI-UHFFFAOYSA-N
XLogP4.80
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.54
LogP ≤ 54.80
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-1-[4-(dimethylamino)phenyl]-4-(3,4-dimethylphenyl)pyrrole-2,5-dione
CID 110548332
3-(3,4-dimethoxyphenyl)-1-(4-methylphenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione
CID 110564982
1-(2,5-difluorophenyl)-3-(3,4-dimethylphenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione
CID 110550906
1-[3-(dimethylamino)phenyl]-3-(3,4-dimethylphenyl)-4-ethylsulfanylpyrrole-2,5-dione
CID 110550801
3-(3,4-dimethoxyphenyl)-1-phenyl-4-propan-2-ylsulfanylpyrrole-2,5-dione
CID 110564892
3-[4-(dimethylamino)anilino]-4-(3,4-dimethylphenyl)-1-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110589388
3-(3,4-dimethoxyphenyl)-1-(3,5-dimethylphenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione
CID 110564689
3-(4-chlorophenyl)-1-(4-propan-2-ylphenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione
CID 110571272
3-(4-chlorophenyl)-1-(4-fluorophenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione
CID 110570416
N-[4-[1-(4-methylphenyl)-2,5-dioxo-4-propan-2-ylsulfanylpyrrol-3-yl]phenyl]acetamide
CID 110563563
3-(3,4-dimethylphenyl)-4-(2-hydroxyethylsulfanyl)-1-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110549933
1-[3-(dimethylamino)phenyl]-3-(3,4-dimethylphenyl)-4-hydroxypyrrole-2,5-dione
CID 110584410

Frequently Asked Questions

What is the IUPAC name of 1-[4-(dimethylamino)phenyl]-3-(3,4-dimethylphenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione?
The IUPAC name of 1-[4-(dimethylamino)phenyl]-3-(3,4-dimethylphenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione (CID 110548330) is 1-[4-(dimethylamino)phenyl]-3-(3,4-dimethylphenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione.
What is the SMILES notation for 1-[4-(dimethylamino)phenyl]-3-(3,4-dimethylphenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione?
The canonical SMILES for 1-[4-(dimethylamino)phenyl]-3-(3,4-dimethylphenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione is Cc1ccc(C2=C(SC(C)C)C(=O)N(c3ccc(N(C)C)cc3)C2=O)cc1C.
What is the InChIKey of 1-[4-(dimethylamino)phenyl]-3-(3,4-dimethylphenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione?
The InChIKey is NUOTYDWRXDSVOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O2S/c1-14(2)28-21-20(17-8-7-15(3)16(4)13-17)22(26)25(23(21)27)19-11-9-18(10-12-19)24(5)6/h7-14H,1-6H3.
What are the key properties of 1-[4-(dimethylamino)phenyl]-3-(3,4-dimethylphenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione?
1-[4-(dimethylamino)phenyl]-3-(3,4-dimethylphenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione has a molecular weight of 394.54 g/mol, XLogP of 4.80, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(dimethylamino)phenyl]-3-(3,4-dimethylphenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione is sourced from PubChem (CID 110548330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).