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

C20H17ClFNO2S — CID 110544850

IUPAC1-(5-chloro-2-methylphenyl)-3-(4-fluorophenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione
SMILESCc1ccc(Cl)cc1N1C(=O)C(SC(C)C)=C(c2ccc(F)cc2)C1=O
InChIInChI=1S/C20H17ClFNO2S/c1-11(2)26-18-17(13-5-8-15(22)9-6-13)19(24)23(20(18)25)16-10-14(21)7-4-12(16)3/h4-11H,1-3H3
InChIKeyLQRKNCWXDMXCSU-UHFFFAOYSA-N
MW389.88 g/mol
LogP5.21
Rot. Bonds4

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

1-(5-chloro-2-methylphenyl)-3-(4-fluorophenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione (PubChem CID 110544850) has the molecular formula C20H17ClFNO2S and a molecular weight of 389.88 g/mol. Its IUPAC name is 1-(5-chloro-2-methylphenyl)-3-(4-fluorophenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione.

Molecular Properties

Compound Name1-(5-chloro-2-methylphenyl)-3-(4-fluorophenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione
PubChem CID110544850
Molecular FormulaC20H17ClFNO2S
Molecular Weight389.88 g/mol
Exact Mass389.07
IUPAC Name1-(5-chloro-2-methylphenyl)-3-(4-fluorophenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione
SMILESCc1ccc(Cl)cc1N1C(=O)C(SC(C)C)=C(c2ccc(F)cc2)C1=O
InChIInChI=1S/C20H17ClFNO2S/c1-11(2)26-18-17(13-5-8-15(22)9-6-13)19(24)23(20(18)25)16-10-14(21)7-4-12(16)3/h4-11H,1-3H3
InChIKeyLQRKNCWXDMXCSU-UHFFFAOYSA-N
XLogP5.21
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.88
LogP ≤ 55.21
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-(4-chloro-2-methylphenyl)-3-(4-fluorophenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione
CID 110545694
1-(5-chloro-2-methylphenyl)-3-ethylsulfanyl-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110544849
3-(4-chlorophenyl)-1-(4-fluorophenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione
CID 110570416
1-(2,5-difluorophenyl)-3-(3,4-dimethylphenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione
CID 110550906
1-(2,4-dimethylphenyl)-3-(4-fluorophenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione
CID 110545783
1-(5-chloro-2-methylphenyl)-3-(4-fluorophenyl)-4-hydroxypyrrole-2,5-dione
CID 110582945
1-(4-chloro-2-methylphenyl)-3-(4-methoxyphenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione
CID 110557982
1-(4-chloro-2-methylphenyl)-3-(4-propan-2-yloxyphenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione
CID 110576129
1-(5-chloro-2-methylphenyl)-3-(4-chlorophenyl)sulfanyl-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110573581
1-(5-chloro-2-methoxyphenyl)-3-phenyl-4-propan-2-ylsulfanylpyrrole-2,5-dione
CID 110561632
1-(2,5-dimethylphenyl)-3-(4-propan-2-yloxyphenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione
CID 110575944
3-(4-chlorophenyl)-1-(2,4-difluorophenyl)-4-ethylsulfanylpyrrole-2,5-dione
CID 110571426

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-methylphenyl)-3-(4-fluorophenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione?
The IUPAC name of 1-(5-chloro-2-methylphenyl)-3-(4-fluorophenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione (CID 110544850) is 1-(5-chloro-2-methylphenyl)-3-(4-fluorophenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione.
What is the SMILES notation for 1-(5-chloro-2-methylphenyl)-3-(4-fluorophenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione?
The canonical SMILES for 1-(5-chloro-2-methylphenyl)-3-(4-fluorophenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione is Cc1ccc(Cl)cc1N1C(=O)C(SC(C)C)=C(c2ccc(F)cc2)C1=O.
What is the InChIKey of 1-(5-chloro-2-methylphenyl)-3-(4-fluorophenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione?
The InChIKey is LQRKNCWXDMXCSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClFNO2S/c1-11(2)26-18-17(13-5-8-15(22)9-6-13)19(24)23(20(18)25)16-10-14(21)7-4-12(16)3/h4-11H,1-3H3.
What are the key properties of 1-(5-chloro-2-methylphenyl)-3-(4-fluorophenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione?
1-(5-chloro-2-methylphenyl)-3-(4-fluorophenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione has a molecular weight of 389.88 g/mol, XLogP of 5.21, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-methylphenyl)-3-(4-fluorophenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione is sourced from PubChem (CID 110544850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).