3-(4-chlorophenyl)sulfanyl-1-ethyl-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione

C22H22ClNO3S — CID 110551265

IUPAC3-(4-chlorophenyl)sulfanyl-1-ethyl-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione
SMILESCCN1C(=O)C(Sc2ccc(Cl)cc2)=C(c2ccc(OCC(C)C)cc2)C1=O
InChIInChI=1S/C22H22ClNO3S/c1-4-24-21(25)19(15-5-9-17(10-6-15)27-13-14(2)3)20(22(24)26)28-18-11-7-16(23)8-12-18/h5-12,14H,4,13H2,1-3H3
InChIKeyNRHVTRTWOZOAQX-UHFFFAOYSA-N
MW415.94 g/mol
LogP5.27
Rot. Bonds7

About 3-(4-chlorophenyl)sulfanyl-1-ethyl-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione

3-(4-chlorophenyl)sulfanyl-1-ethyl-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione (PubChem CID 110551265) has the molecular formula C22H22ClNO3S and a molecular weight of 415.94 g/mol. Its IUPAC name is 3-(4-chlorophenyl)sulfanyl-1-ethyl-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(4-chlorophenyl)sulfanyl-1-ethyl-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione
PubChem CID110551265
Molecular FormulaC22H22ClNO3S
Molecular Weight415.94 g/mol
Exact Mass415.10
IUPAC Name3-(4-chlorophenyl)sulfanyl-1-ethyl-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione
SMILESCCN1C(=O)C(Sc2ccc(Cl)cc2)=C(c2ccc(OCC(C)C)cc2)C1=O
InChIInChI=1S/C22H22ClNO3S/c1-4-24-21(25)19(15-5-9-17(10-6-15)27-13-14(2)3)20(22(24)26)28-18-11-7-16(23)8-12-18/h5-12,14H,4,13H2,1-3H3
InChIKeyNRHVTRTWOZOAQX-UHFFFAOYSA-N
XLogP5.27
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.94
LogP ≤ 55.27
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-(4-chlorophenyl)sulfanyl-1-methyl-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione
CID 110551304
3-(4-chlorophenyl)sulfanyl-4-[4-(2-methylpropoxy)phenyl]-1-propan-2-ylpyrrole-2,5-dione
CID 110551619
3-(4-chlorophenyl)sulfanyl-1-ethyl-4-phenylpyrrole-2,5-dione
CID 110559442
3-[4-(2-methylpropoxy)phenyl]-1-pentyl-4-phenylsulfanylpyrrole-2,5-dione
CID 110551164
3-(4-ethoxyphenyl)-1-ethyl-4-phenylsulfanylpyrrole-2,5-dione
CID 110546641
3-(4-chlorophenyl)sulfanyl-4-(4-fluorophenyl)-1-(2-methylpropyl)pyrrole-2,5-dione
CID 110544215
1-(4-ethylphenyl)-3-[4-(2-methylpropoxy)phenyl]-4-phenylsulfanylpyrrole-2,5-dione
CID 110551728
3-[4-(2-methylpropoxy)phenyl]-1-(oxolan-2-ylmethyl)-4-phenylsulfanylpyrrole-2,5-dione
CID 110551025
3-(4-chlorophenyl)sulfanyl-1-[(4-methoxyphenyl)methyl]-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110571960
1-(4-chlorophenyl)-3-(4-ethoxyphenyl)-4-phenylsulfanylpyrrole-2,5-dione
CID 110547658
1-(4-fluorophenyl)-3-[4-(2-methylpropoxy)phenyl]-4-phenylsulfanylpyrrole-2,5-dione
CID 110551672
1-[(4-methylphenyl)methyl]-3-[4-(2-methylpropoxy)phenyl]-4-propan-2-ylsulfanylpyrrole-2,5-dione
CID 110551006

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)sulfanyl-1-ethyl-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione?
The IUPAC name of 3-(4-chlorophenyl)sulfanyl-1-ethyl-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione (CID 110551265) is 3-(4-chlorophenyl)sulfanyl-1-ethyl-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione.
What is the SMILES notation for 3-(4-chlorophenyl)sulfanyl-1-ethyl-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione?
The canonical SMILES for 3-(4-chlorophenyl)sulfanyl-1-ethyl-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione is CCN1C(=O)C(Sc2ccc(Cl)cc2)=C(c2ccc(OCC(C)C)cc2)C1=O.
What is the InChIKey of 3-(4-chlorophenyl)sulfanyl-1-ethyl-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione?
The InChIKey is NRHVTRTWOZOAQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClNO3S/c1-4-24-21(25)19(15-5-9-17(10-6-15)27-13-14(2)3)20(22(24)26)28-18-11-7-16(23)8-12-18/h5-12,14H,4,13H2,1-3H3.
What are the key properties of 3-(4-chlorophenyl)sulfanyl-1-ethyl-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione?
3-(4-chlorophenyl)sulfanyl-1-ethyl-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione has a molecular weight of 415.94 g/mol, XLogP of 5.27, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)sulfanyl-1-ethyl-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione is sourced from PubChem (CID 110551265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).