1-ethyl-3-(4-methylphenyl)-4-phenylsulfanylpyrrole-2,5-dione

C19H17NO2S — CID 110572455

IUPAC1-ethyl-3-(4-methylphenyl)-4-phenylsulfanylpyrrole-2,5-dione
SMILESCCN1C(=O)C(Sc2ccccc2)=C(c2ccc(C)cc2)C1=O
InChIInChI=1S/C19H17NO2S/c1-3-20-18(21)16(14-11-9-13(2)10-12-14)17(19(20)22)23-15-7-5-4-6-8-15/h4-12H,3H2,1-2H3
InChIKeyVCZAHIUYUUBVNT-UHFFFAOYSA-N
MW323.42 g/mol
LogP3.89
Rot. Bonds4

About 1-ethyl-3-(4-methylphenyl)-4-phenylsulfanylpyrrole-2,5-dione

1-ethyl-3-(4-methylphenyl)-4-phenylsulfanylpyrrole-2,5-dione (PubChem CID 110572455) has the molecular formula C19H17NO2S and a molecular weight of 323.42 g/mol. Its IUPAC name is 1-ethyl-3-(4-methylphenyl)-4-phenylsulfanylpyrrole-2,5-dione.

Molecular Properties

Compound Name1-ethyl-3-(4-methylphenyl)-4-phenylsulfanylpyrrole-2,5-dione
PubChem CID110572455
Molecular FormulaC19H17NO2S
Molecular Weight323.42 g/mol
Exact Mass323.10
IUPAC Name1-ethyl-3-(4-methylphenyl)-4-phenylsulfanylpyrrole-2,5-dione
SMILESCCN1C(=O)C(Sc2ccccc2)=C(c2ccc(C)cc2)C1=O
InChIInChI=1S/C19H17NO2S/c1-3-20-18(21)16(14-11-9-13(2)10-12-14)17(19(20)22)23-15-7-5-4-6-8-15/h4-12H,3H2,1-2H3
InChIKeyVCZAHIUYUUBVNT-UHFFFAOYSA-N
XLogP3.89
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.42
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(4-methylphenyl)-4-phenylsulfanylpyrrole-2,5-dione?
The IUPAC name of 1-ethyl-3-(4-methylphenyl)-4-phenylsulfanylpyrrole-2,5-dione (CID 110572455) is 1-ethyl-3-(4-methylphenyl)-4-phenylsulfanylpyrrole-2,5-dione.
What is the SMILES notation for 1-ethyl-3-(4-methylphenyl)-4-phenylsulfanylpyrrole-2,5-dione?
The canonical SMILES for 1-ethyl-3-(4-methylphenyl)-4-phenylsulfanylpyrrole-2,5-dione is CCN1C(=O)C(Sc2ccccc2)=C(c2ccc(C)cc2)C1=O.
What is the InChIKey of 1-ethyl-3-(4-methylphenyl)-4-phenylsulfanylpyrrole-2,5-dione?
The InChIKey is VCZAHIUYUUBVNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO2S/c1-3-20-18(21)16(14-11-9-13(2)10-12-14)17(19(20)22)23-15-7-5-4-6-8-15/h4-12H,3H2,1-2H3.
What are the key properties of 1-ethyl-3-(4-methylphenyl)-4-phenylsulfanylpyrrole-2,5-dione?
1-ethyl-3-(4-methylphenyl)-4-phenylsulfanylpyrrole-2,5-dione has a molecular weight of 323.42 g/mol, XLogP of 3.89, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(4-methylphenyl)-4-phenylsulfanylpyrrole-2,5-dione is sourced from PubChem (CID 110572455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).