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

C23H15ClFNO2S — CID 110544691

IUPAC1-(3-chloro-2-methylphenyl)-3-(4-fluorophenyl)-4-phenylsulfanylpyrrole-2,5-dione
SMILESCc1c(Cl)cccc1N1C(=O)C(Sc2ccccc2)=C(c2ccc(F)cc2)C1=O
InChIInChI=1S/C23H15ClFNO2S/c1-14-18(24)8-5-9-19(14)26-22(27)20(15-10-12-16(25)13-11-15)21(23(26)28)29-17-6-3-2-4-7-17/h2-13H,1H3
InChIKeySNVPQKMMNWNVDK-UHFFFAOYSA-N
MW423.90 g/mol
LogP5.86
Rot. Bonds4

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

1-(3-chloro-2-methylphenyl)-3-(4-fluorophenyl)-4-phenylsulfanylpyrrole-2,5-dione (PubChem CID 110544691) has the molecular formula C23H15ClFNO2S and a molecular weight of 423.90 g/mol. Its IUPAC name is 1-(3-chloro-2-methylphenyl)-3-(4-fluorophenyl)-4-phenylsulfanylpyrrole-2,5-dione.

Molecular Properties

Compound Name1-(3-chloro-2-methylphenyl)-3-(4-fluorophenyl)-4-phenylsulfanylpyrrole-2,5-dione
PubChem CID110544691
Molecular FormulaC23H15ClFNO2S
Molecular Weight423.90 g/mol
Exact Mass423.05
IUPAC Name1-(3-chloro-2-methylphenyl)-3-(4-fluorophenyl)-4-phenylsulfanylpyrrole-2,5-dione
SMILESCc1c(Cl)cccc1N1C(=O)C(Sc2ccccc2)=C(c2ccc(F)cc2)C1=O
InChIInChI=1S/C23H15ClFNO2S/c1-14-18(24)8-5-9-19(14)26-22(27)20(15-10-12-16(25)13-11-15)21(23(26)28)29-17-6-3-2-4-7-17/h2-13H,1H3
InChIKeySNVPQKMMNWNVDK-UHFFFAOYSA-N
XLogP5.86
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.90
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(3-chloro-2-methylphenyl)-3-(4-methoxyphenyl)-4-phenylsulfanylpyrrole-2,5-dione
CID 110557160
1-(2,5-dichlorophenyl)-3-(4-methylphenyl)-4-phenylsulfanylpyrrole-2,5-dione
CID 110574784
3-(4-chlorophenyl)-4-(4-chlorophenyl)sulfanyl-1-(2-methylphenyl)pyrrole-2,5-dione
CID 110571332
3-[benzyl(methyl)amino]-1-(3-chloro-2-methylphenyl)-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110544680
1-(3-chloro-2-methylphenyl)-3-(2-hydroxyethylsulfanyl)-4-phenylpyrrole-2,5-dione
CID 110560537
1-(4-chloro-2-methylphenyl)-3-(4-chlorophenyl)-4-phenylsulfanylpyrrole-2,5-dione
CID 110571188
N-[4-[1-(2,3-dimethylphenyl)-2,5-dioxo-4-phenylsulfanylpyrrol-3-yl]phenyl]acetamide
CID 110563429
1-(3-chloro-2-methylphenyl)-3-(3-fluoroanilino)-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110586729
1-(2-ethoxyphenyl)-3-(4-methylphenyl)-4-phenylsulfanylpyrrole-2,5-dione
CID 110573444
3-(4-fluorophenyl)-4-phenylsulfanyl-1-[3-(trifluoromethyl)phenyl]pyrrole-2,5-dione
CID 110544764
3-(4-chlorophenyl)sulfanyl-1-(3-fluorophenyl)-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110544579
3-(3,4-dimethoxyphenyl)-1-(2,3-dimethylphenyl)-4-phenylsulfanylpyrrole-2,5-dione
CID 110564861

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2-methylphenyl)-3-(4-fluorophenyl)-4-phenylsulfanylpyrrole-2,5-dione?
The IUPAC name of 1-(3-chloro-2-methylphenyl)-3-(4-fluorophenyl)-4-phenylsulfanylpyrrole-2,5-dione (CID 110544691) is 1-(3-chloro-2-methylphenyl)-3-(4-fluorophenyl)-4-phenylsulfanylpyrrole-2,5-dione.
What is the SMILES notation for 1-(3-chloro-2-methylphenyl)-3-(4-fluorophenyl)-4-phenylsulfanylpyrrole-2,5-dione?
The canonical SMILES for 1-(3-chloro-2-methylphenyl)-3-(4-fluorophenyl)-4-phenylsulfanylpyrrole-2,5-dione is Cc1c(Cl)cccc1N1C(=O)C(Sc2ccccc2)=C(c2ccc(F)cc2)C1=O.
What is the InChIKey of 1-(3-chloro-2-methylphenyl)-3-(4-fluorophenyl)-4-phenylsulfanylpyrrole-2,5-dione?
The InChIKey is SNVPQKMMNWNVDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15ClFNO2S/c1-14-18(24)8-5-9-19(14)26-22(27)20(15-10-12-16(25)13-11-15)21(23(26)28)29-17-6-3-2-4-7-17/h2-13H,1H3.
What are the key properties of 1-(3-chloro-2-methylphenyl)-3-(4-fluorophenyl)-4-phenylsulfanylpyrrole-2,5-dione?
1-(3-chloro-2-methylphenyl)-3-(4-fluorophenyl)-4-phenylsulfanylpyrrole-2,5-dione has a molecular weight of 423.90 g/mol, XLogP of 5.86, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-2-methylphenyl)-3-(4-fluorophenyl)-4-phenylsulfanylpyrrole-2,5-dione is sourced from PubChem (CID 110544691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).