1-[4-(dimethylamino)phenyl]-3-(4-ethoxyphenyl)-4-phenylsulfanylpyrrole-2,5-dione

C26H24N2O3S — CID 110546163

IUPAC1-[4-(dimethylamino)phenyl]-3-(4-ethoxyphenyl)-4-phenylsulfanylpyrrole-2,5-dione
SMILESCCOc1ccc(C2=C(Sc3ccccc3)C(=O)N(c3ccc(N(C)C)cc3)C2=O)cc1
InChIInChI=1S/C26H24N2O3S/c1-4-31-21-16-10-18(11-17-21)23-24(32-22-8-6-5-7-9-22)26(30)28(25(23)29)20-14-12-19(13-15-20)27(2)3/h5-17H,4H2,1-3H3
InChIKeySVDMHPHSUGNCEC-UHFFFAOYSA-N
MW444.56 g/mol
LogP5.23
Rot. Bonds7

About 1-[4-(dimethylamino)phenyl]-3-(4-ethoxyphenyl)-4-phenylsulfanylpyrrole-2,5-dione

1-[4-(dimethylamino)phenyl]-3-(4-ethoxyphenyl)-4-phenylsulfanylpyrrole-2,5-dione (PubChem CID 110546163) has the molecular formula C26H24N2O3S and a molecular weight of 444.56 g/mol. Its IUPAC name is 1-[4-(dimethylamino)phenyl]-3-(4-ethoxyphenyl)-4-phenylsulfanylpyrrole-2,5-dione.

Molecular Properties

Compound Name1-[4-(dimethylamino)phenyl]-3-(4-ethoxyphenyl)-4-phenylsulfanylpyrrole-2,5-dione
PubChem CID110546163
Molecular FormulaC26H24N2O3S
Molecular Weight444.56 g/mol
Exact Mass444.15
IUPAC Name1-[4-(dimethylamino)phenyl]-3-(4-ethoxyphenyl)-4-phenylsulfanylpyrrole-2,5-dione
SMILESCCOc1ccc(C2=C(Sc3ccccc3)C(=O)N(c3ccc(N(C)C)cc3)C2=O)cc1
InChIInChI=1S/C26H24N2O3S/c1-4-31-21-16-10-18(11-17-21)23-24(32-22-8-6-5-7-9-22)26(30)28(25(23)29)20-14-12-19(13-15-20)27(2)3/h5-17H,4H2,1-3H3
InChIKeySVDMHPHSUGNCEC-UHFFFAOYSA-N
XLogP5.23
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.56
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

1-(4-chlorophenyl)-3-(4-ethoxyphenyl)-4-phenylsulfanylpyrrole-2,5-dione
CID 110547658
3-(3,4-dimethylphenyl)-1-(4-ethoxyphenyl)-4-phenylsulfanylpyrrole-2,5-dione
CID 110550036
3-(4-ethoxyphenyl)-1-ethyl-4-phenylsulfanylpyrrole-2,5-dione
CID 110546641
1-(4-ethylphenyl)-3-[4-(2-methylpropoxy)phenyl]-4-phenylsulfanylpyrrole-2,5-dione
CID 110551728
1-(4-fluorophenyl)-3-[4-(2-methylpropoxy)phenyl]-4-phenylsulfanylpyrrole-2,5-dione
CID 110551672
1-[4-(dimethylamino)phenyl]-3-ethylsulfanyl-4-phenylpyrrole-2,5-dione
CID 110558740
1,3-bis(4-ethoxyphenyl)-4-ethylsulfanylpyrrole-2,5-dione
CID 110547516
4-[3-(4-methoxyphenyl)-2,5-dioxo-4-phenylsulfanylpyrrol-1-yl]benzonitrile
CID 110558095
3-phenyl-4-phenylsulfanyl-1-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione
CID 110561367
1-(4-butylphenyl)-3-(4-methoxyphenyl)-4-phenylsulfanylpyrrole-2,5-dione
CID 110557451
3-(4-chlorophenyl)sulfanyl-1-(3-ethoxyphenyl)-4-phenylpyrrole-2,5-dione
CID 110558510
3-(4-chlorophenyl)sulfanyl-4-(4-ethoxyphenyl)-1-(3-methylphenyl)pyrrole-2,5-dione
CID 110547726

Frequently Asked Questions

What is the IUPAC name of 1-[4-(dimethylamino)phenyl]-3-(4-ethoxyphenyl)-4-phenylsulfanylpyrrole-2,5-dione?
The IUPAC name of 1-[4-(dimethylamino)phenyl]-3-(4-ethoxyphenyl)-4-phenylsulfanylpyrrole-2,5-dione (CID 110546163) is 1-[4-(dimethylamino)phenyl]-3-(4-ethoxyphenyl)-4-phenylsulfanylpyrrole-2,5-dione.
What is the SMILES notation for 1-[4-(dimethylamino)phenyl]-3-(4-ethoxyphenyl)-4-phenylsulfanylpyrrole-2,5-dione?
The canonical SMILES for 1-[4-(dimethylamino)phenyl]-3-(4-ethoxyphenyl)-4-phenylsulfanylpyrrole-2,5-dione is CCOc1ccc(C2=C(Sc3ccccc3)C(=O)N(c3ccc(N(C)C)cc3)C2=O)cc1.
What is the InChIKey of 1-[4-(dimethylamino)phenyl]-3-(4-ethoxyphenyl)-4-phenylsulfanylpyrrole-2,5-dione?
The InChIKey is SVDMHPHSUGNCEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N2O3S/c1-4-31-21-16-10-18(11-17-21)23-24(32-22-8-6-5-7-9-22)26(30)28(25(23)29)20-14-12-19(13-15-20)27(2)3/h5-17H,4H2,1-3H3.
What are the key properties of 1-[4-(dimethylamino)phenyl]-3-(4-ethoxyphenyl)-4-phenylsulfanylpyrrole-2,5-dione?
1-[4-(dimethylamino)phenyl]-3-(4-ethoxyphenyl)-4-phenylsulfanylpyrrole-2,5-dione has a molecular weight of 444.56 g/mol, XLogP of 5.23, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(dimethylamino)phenyl]-3-(4-ethoxyphenyl)-4-phenylsulfanylpyrrole-2,5-dione is sourced from PubChem (CID 110546163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).