1-(3-chloro-4-methoxyphenyl)-3-(2,4-dimethylphenyl)-4-ethylsulfanylpyrrole-2,5-dione

C21H20ClNO3S — CID 110579440

IUPAC1-(3-chloro-4-methoxyphenyl)-3-(2,4-dimethylphenyl)-4-ethylsulfanylpyrrole-2,5-dione
SMILESCCSC1=C(c2ccc(C)cc2C)C(=O)N(c2ccc(OC)c(Cl)c2)C1=O
InChIInChI=1S/C21H20ClNO3S/c1-5-27-19-18(15-8-6-12(2)10-13(15)3)20(24)23(21(19)25)14-7-9-17(26-4)16(22)11-14/h6-11H,5H2,1-4H3
InChIKeySPWGRYRPTZIROM-UHFFFAOYSA-N
MW401.92 g/mol
LogP5.00
Rot. Bonds5

About 1-(3-chloro-4-methoxyphenyl)-3-(2,4-dimethylphenyl)-4-ethylsulfanylpyrrole-2,5-dione

1-(3-chloro-4-methoxyphenyl)-3-(2,4-dimethylphenyl)-4-ethylsulfanylpyrrole-2,5-dione (PubChem CID 110579440) has the molecular formula C21H20ClNO3S and a molecular weight of 401.92 g/mol. Its IUPAC name is 1-(3-chloro-4-methoxyphenyl)-3-(2,4-dimethylphenyl)-4-ethylsulfanylpyrrole-2,5-dione.

Molecular Properties

Compound Name1-(3-chloro-4-methoxyphenyl)-3-(2,4-dimethylphenyl)-4-ethylsulfanylpyrrole-2,5-dione
PubChem CID110579440
Molecular FormulaC21H20ClNO3S
Molecular Weight401.92 g/mol
Exact Mass401.09
IUPAC Name1-(3-chloro-4-methoxyphenyl)-3-(2,4-dimethylphenyl)-4-ethylsulfanylpyrrole-2,5-dione
SMILESCCSC1=C(c2ccc(C)cc2C)C(=O)N(c2ccc(OC)c(Cl)c2)C1=O
InChIInChI=1S/C21H20ClNO3S/c1-5-27-19-18(15-8-6-12(2)10-13(15)3)20(24)23(21(19)25)14-7-9-17(26-4)16(22)11-14/h6-11H,5H2,1-4H3
InChIKeySPWGRYRPTZIROM-UHFFFAOYSA-N
XLogP5.00
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.92
LogP ≤ 55.00
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

3-(2,4-dimethylphenyl)-1-(4-ethylphenyl)-4-ethylsulfanylpyrrole-2,5-dione
CID 110579643
1-(2-chlorophenyl)-3-(2,4-dimethylphenyl)-4-ethylsulfanylpyrrole-2,5-dione
CID 110580585
1-(3-chloro-4-fluorophenyl)-3-ethylsulfanyl-4-(2-methoxyphenyl)pyrrole-2,5-dione
CID 110567109
3-benzylsulfanyl-1-(3-chloro-4-methoxyphenyl)-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110573475
1-(3,4-dimethoxyphenyl)-3-ethylsulfanyl-4-(2-methoxyphenyl)pyrrole-2,5-dione
CID 110567393
1-(3,4-dichlorophenyl)-3-(2,4-dimethylphenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione
CID 110579771
1-(3,4-dichlorophenyl)-3-(2,4-dimethylphenyl)-4-phenylsulfanylpyrrole-2,5-dione
CID 110579769
1-(3,4-dimethoxyphenyl)-3-(4-ethoxyphenyl)-4-ethylsulfanylpyrrole-2,5-dione
CID 110547802
1-(3,4-dimethylphenyl)-3-ethylsulfanyl-4-phenylpyrrole-2,5-dione
CID 110560795
1-(3-chloro-4-methoxyphenyl)-3-(furan-2-ylmethylsulfanyl)-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110557209
3-(3,4-dimethylphenyl)-4-ethylsulfanyl-1-(3-methoxyphenyl)pyrrole-2,5-dione
CID 110548219
1-(2,4-dimethylphenyl)-3-ethylsulfanyl-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110574520

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methoxyphenyl)-3-(2,4-dimethylphenyl)-4-ethylsulfanylpyrrole-2,5-dione?
The IUPAC name of 1-(3-chloro-4-methoxyphenyl)-3-(2,4-dimethylphenyl)-4-ethylsulfanylpyrrole-2,5-dione (CID 110579440) is 1-(3-chloro-4-methoxyphenyl)-3-(2,4-dimethylphenyl)-4-ethylsulfanylpyrrole-2,5-dione.
What is the SMILES notation for 1-(3-chloro-4-methoxyphenyl)-3-(2,4-dimethylphenyl)-4-ethylsulfanylpyrrole-2,5-dione?
The canonical SMILES for 1-(3-chloro-4-methoxyphenyl)-3-(2,4-dimethylphenyl)-4-ethylsulfanylpyrrole-2,5-dione is CCSC1=C(c2ccc(C)cc2C)C(=O)N(c2ccc(OC)c(Cl)c2)C1=O.
What is the InChIKey of 1-(3-chloro-4-methoxyphenyl)-3-(2,4-dimethylphenyl)-4-ethylsulfanylpyrrole-2,5-dione?
The InChIKey is SPWGRYRPTZIROM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClNO3S/c1-5-27-19-18(15-8-6-12(2)10-13(15)3)20(24)23(21(19)25)14-7-9-17(26-4)16(22)11-14/h6-11H,5H2,1-4H3.
What are the key properties of 1-(3-chloro-4-methoxyphenyl)-3-(2,4-dimethylphenyl)-4-ethylsulfanylpyrrole-2,5-dione?
1-(3-chloro-4-methoxyphenyl)-3-(2,4-dimethylphenyl)-4-ethylsulfanylpyrrole-2,5-dione has a molecular weight of 401.92 g/mol, XLogP of 5.00, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methoxyphenyl)-3-(2,4-dimethylphenyl)-4-ethylsulfanylpyrrole-2,5-dione is sourced from PubChem (CID 110579440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).