3-(4-chlorophenyl)-4-ethylsulfanyl-1-[2-(4-methoxyphenyl)ethyl]pyrrole-2,5-dione

C21H20ClNO3S — CID 110569221

IUPAC3-(4-chlorophenyl)-4-ethylsulfanyl-1-[2-(4-methoxyphenyl)ethyl]pyrrole-2,5-dione
SMILESCCSC1=C(c2ccc(Cl)cc2)C(=O)N(CCc2ccc(OC)cc2)C1=O
InChIInChI=1S/C21H20ClNO3S/c1-3-27-19-18(15-6-8-16(22)9-7-15)20(24)23(21(19)25)13-12-14-4-10-17(26-2)11-5-14/h4-11H,3,12-13H2,1-2H3
InChIKeyMQDLXDZNCYMLFR-UHFFFAOYSA-N
MW401.92 g/mol
LogP4.42
Rot. Bonds7

About 3-(4-chlorophenyl)-4-ethylsulfanyl-1-[2-(4-methoxyphenyl)ethyl]pyrrole-2,5-dione

3-(4-chlorophenyl)-4-ethylsulfanyl-1-[2-(4-methoxyphenyl)ethyl]pyrrole-2,5-dione (PubChem CID 110569221) has the molecular formula C21H20ClNO3S and a molecular weight of 401.92 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-4-ethylsulfanyl-1-[2-(4-methoxyphenyl)ethyl]pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(4-chlorophenyl)-4-ethylsulfanyl-1-[2-(4-methoxyphenyl)ethyl]pyrrole-2,5-dione
PubChem CID110569221
Molecular FormulaC21H20ClNO3S
Molecular Weight401.92 g/mol
Exact Mass401.09
IUPAC Name3-(4-chlorophenyl)-4-ethylsulfanyl-1-[2-(4-methoxyphenyl)ethyl]pyrrole-2,5-dione
SMILESCCSC1=C(c2ccc(Cl)cc2)C(=O)N(CCc2ccc(OC)cc2)C1=O
InChIInChI=1S/C21H20ClNO3S/c1-3-27-19-18(15-6-8-16(22)9-7-15)20(24)23(21(19)25)13-12-14-4-10-17(26-2)11-5-14/h4-11H,3,12-13H2,1-2H3
InChIKeyMQDLXDZNCYMLFR-UHFFFAOYSA-N
XLogP4.42
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.92
LogP ≤ 54.42
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-ethylsulfanyl-4-(4-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]pyrrole-2,5-dione
CID 110555883
3-(4-chlorophenyl)-4-ethylsulfanyl-1-(2-methoxyethyl)pyrrole-2,5-dione
CID 110569741
3-ethylsulfanyl-4-phenyl-1-(2-phenylethyl)pyrrole-2,5-dione
CID 110558839
3-(4-chlorophenyl)-1-[2-(4-chlorophenyl)ethyl]-4-propan-2-ylsulfanylpyrrole-2,5-dione
CID 110569152
3-hydroxy-4-(4-methoxyphenyl)-1-[2-(4-methoxyphenyl)ethyl]pyrrole-2,5-dione
CID 110580912
1-[(3,4-dimethoxyphenyl)methyl]-3-ethylsulfanyl-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110557002
3-(3,4-dimethoxyphenyl)-4-ethylsulfanyl-1-[(4-methoxyphenyl)methyl]pyrrole-2,5-dione
CID 110563867
3-(4-chlorophenyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-(2-hydroxyethylsulfanyl)pyrrole-2,5-dione
CID 110569231
3-ethylsulfanyl-1-[2-(1H-indol-3-yl)ethyl]-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110555711
1-(3-chlorophenyl)-3-ethylsulfanyl-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110557640
3-(4-chlorophenyl)sulfanyl-1-[(4-methoxyphenyl)methyl]-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110571960
3-(4-chlorophenyl)-1-[2-(4-fluorophenyl)ethyl]-4-(2-hydroxyethylsulfanyl)pyrrole-2,5-dione
CID 110569177

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-4-ethylsulfanyl-1-[2-(4-methoxyphenyl)ethyl]pyrrole-2,5-dione?
The IUPAC name of 3-(4-chlorophenyl)-4-ethylsulfanyl-1-[2-(4-methoxyphenyl)ethyl]pyrrole-2,5-dione (CID 110569221) is 3-(4-chlorophenyl)-4-ethylsulfanyl-1-[2-(4-methoxyphenyl)ethyl]pyrrole-2,5-dione.
What is the SMILES notation for 3-(4-chlorophenyl)-4-ethylsulfanyl-1-[2-(4-methoxyphenyl)ethyl]pyrrole-2,5-dione?
The canonical SMILES for 3-(4-chlorophenyl)-4-ethylsulfanyl-1-[2-(4-methoxyphenyl)ethyl]pyrrole-2,5-dione is CCSC1=C(c2ccc(Cl)cc2)C(=O)N(CCc2ccc(OC)cc2)C1=O.
What is the InChIKey of 3-(4-chlorophenyl)-4-ethylsulfanyl-1-[2-(4-methoxyphenyl)ethyl]pyrrole-2,5-dione?
The InChIKey is MQDLXDZNCYMLFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClNO3S/c1-3-27-19-18(15-6-8-16(22)9-7-15)20(24)23(21(19)25)13-12-14-4-10-17(26-2)11-5-14/h4-11H,3,12-13H2,1-2H3.
What are the key properties of 3-(4-chlorophenyl)-4-ethylsulfanyl-1-[2-(4-methoxyphenyl)ethyl]pyrrole-2,5-dione?
3-(4-chlorophenyl)-4-ethylsulfanyl-1-[2-(4-methoxyphenyl)ethyl]pyrrole-2,5-dione has a molecular weight of 401.92 g/mol, XLogP of 4.42, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-4-ethylsulfanyl-1-[2-(4-methoxyphenyl)ethyl]pyrrole-2,5-dione is sourced from PubChem (CID 110569221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).