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

C24H18ClNO3S — CID 110557160

IUPAC1-(3-chloro-2-methylphenyl)-3-(4-methoxyphenyl)-4-phenylsulfanylpyrrole-2,5-dione
SMILESCOc1ccc(C2=C(Sc3ccccc3)C(=O)N(c3cccc(Cl)c3C)C2=O)cc1
InChIInChI=1S/C24H18ClNO3S/c1-15-19(25)9-6-10-20(15)26-23(27)21(16-11-13-17(29-2)14-12-16)22(24(26)28)30-18-7-4-3-5-8-18/h3-14H,1-2H3
InChIKeyDPPVHBWBFIUEPP-UHFFFAOYSA-N
MW435.93 g/mol
LogP5.73
Rot. Bonds5

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

1-(3-chloro-2-methylphenyl)-3-(4-methoxyphenyl)-4-phenylsulfanylpyrrole-2,5-dione (PubChem CID 110557160) has the molecular formula C24H18ClNO3S and a molecular weight of 435.93 g/mol. Its IUPAC name is 1-(3-chloro-2-methylphenyl)-3-(4-methoxyphenyl)-4-phenylsulfanylpyrrole-2,5-dione.

Molecular Properties

Compound Name1-(3-chloro-2-methylphenyl)-3-(4-methoxyphenyl)-4-phenylsulfanylpyrrole-2,5-dione
PubChem CID110557160
Molecular FormulaC24H18ClNO3S
Molecular Weight435.93 g/mol
Exact Mass435.07
IUPAC Name1-(3-chloro-2-methylphenyl)-3-(4-methoxyphenyl)-4-phenylsulfanylpyrrole-2,5-dione
SMILESCOc1ccc(C2=C(Sc3ccccc3)C(=O)N(c3cccc(Cl)c3C)C2=O)cc1
InChIInChI=1S/C24H18ClNO3S/c1-15-19(25)9-6-10-20(15)26-23(27)21(16-11-13-17(29-2)14-12-16)22(24(26)28)30-18-7-4-3-5-8-18/h3-14H,1-2H3
InChIKeyDPPVHBWBFIUEPP-UHFFFAOYSA-N
XLogP5.73
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.93
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(3-chloro-2-methylphenyl)-3-(4-fluorophenyl)-4-phenylsulfanylpyrrole-2,5-dione
CID 110544691
1-(3-chloro-4-fluorophenyl)-3-(4-methoxyphenyl)-4-phenylsulfanylpyrrole-2,5-dione
CID 110557545
3-(3,4-dimethoxyphenyl)-1-(2,3-dimethylphenyl)-4-phenylsulfanylpyrrole-2,5-dione
CID 110564861
1-(3-fluorophenyl)-3-(4-methoxyphenyl)-4-phenylsulfanylpyrrole-2,5-dione
CID 110557070
1-(5-chloro-2-methoxyphenyl)-3-(4-chlorophenyl)-4-phenylsulfanylpyrrole-2,5-dione
CID 110571146
3-(4-chlorophenyl)-1-(2-methoxy-5-methylphenyl)-4-phenylsulfanylpyrrole-2,5-dione
CID 110571214
1-(2,5-dichlorophenyl)-3-(4-methylphenyl)-4-phenylsulfanylpyrrole-2,5-dione
CID 110574784
1-(2-chlorophenyl)-3-(2-methoxyphenyl)-4-phenylsulfanylpyrrole-2,5-dione
CID 110567863
3-(4-chlorophenyl)-4-(4-chlorophenyl)sulfanyl-1-(2-methylphenyl)pyrrole-2,5-dione
CID 110571332
4-[3-(4-methoxyphenyl)-2,5-dioxo-4-phenylsulfanylpyrrol-1-yl]benzonitrile
CID 110558095
3-chloro-1-(2-chlorophenyl)-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110583260
1-(3-chloro-2-methylphenyl)-3-(2-hydroxyethylsulfanyl)-4-phenylpyrrole-2,5-dione
CID 110560537

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2-methylphenyl)-3-(4-methoxyphenyl)-4-phenylsulfanylpyrrole-2,5-dione?
The IUPAC name of 1-(3-chloro-2-methylphenyl)-3-(4-methoxyphenyl)-4-phenylsulfanylpyrrole-2,5-dione (CID 110557160) is 1-(3-chloro-2-methylphenyl)-3-(4-methoxyphenyl)-4-phenylsulfanylpyrrole-2,5-dione.
What is the SMILES notation for 1-(3-chloro-2-methylphenyl)-3-(4-methoxyphenyl)-4-phenylsulfanylpyrrole-2,5-dione?
The canonical SMILES for 1-(3-chloro-2-methylphenyl)-3-(4-methoxyphenyl)-4-phenylsulfanylpyrrole-2,5-dione is COc1ccc(C2=C(Sc3ccccc3)C(=O)N(c3cccc(Cl)c3C)C2=O)cc1.
What is the InChIKey of 1-(3-chloro-2-methylphenyl)-3-(4-methoxyphenyl)-4-phenylsulfanylpyrrole-2,5-dione?
The InChIKey is DPPVHBWBFIUEPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClNO3S/c1-15-19(25)9-6-10-20(15)26-23(27)21(16-11-13-17(29-2)14-12-16)22(24(26)28)30-18-7-4-3-5-8-18/h3-14H,1-2H3.
What are the key properties of 1-(3-chloro-2-methylphenyl)-3-(4-methoxyphenyl)-4-phenylsulfanylpyrrole-2,5-dione?
1-(3-chloro-2-methylphenyl)-3-(4-methoxyphenyl)-4-phenylsulfanylpyrrole-2,5-dione has a molecular weight of 435.93 g/mol, XLogP of 5.73, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-2-methylphenyl)-3-(4-methoxyphenyl)-4-phenylsulfanylpyrrole-2,5-dione is sourced from PubChem (CID 110557160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).