1-(4-chlorophenyl)-3-propan-2-ylsulfanyl-4-(4-propoxyphenyl)pyrrole-2,5-dione

C22H22ClNO3S — CID 110577522

IUPAC1-(4-chlorophenyl)-3-propan-2-ylsulfanyl-4-(4-propoxyphenyl)pyrrole-2,5-dione
SMILESCCCOc1ccc(C2=C(SC(C)C)C(=O)N(c3ccc(Cl)cc3)C2=O)cc1
InChIInChI=1S/C22H22ClNO3S/c1-4-13-27-18-11-5-15(6-12-18)19-20(28-14(2)3)22(26)24(21(19)25)17-9-7-16(23)8-10-17/h5-12,14H,4,13H2,1-3H3
InChIKeyHIUULUBRAVNGKP-UHFFFAOYSA-N
MW415.94 g/mol
LogP5.55
Rot. Bonds7

About 1-(4-chlorophenyl)-3-propan-2-ylsulfanyl-4-(4-propoxyphenyl)pyrrole-2,5-dione

1-(4-chlorophenyl)-3-propan-2-ylsulfanyl-4-(4-propoxyphenyl)pyrrole-2,5-dione (PubChem CID 110577522) has the molecular formula C22H22ClNO3S and a molecular weight of 415.94 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-propan-2-ylsulfanyl-4-(4-propoxyphenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-propan-2-ylsulfanyl-4-(4-propoxyphenyl)pyrrole-2,5-dione
PubChem CID110577522
Molecular FormulaC22H22ClNO3S
Molecular Weight415.94 g/mol
Exact Mass415.10
IUPAC Name1-(4-chlorophenyl)-3-propan-2-ylsulfanyl-4-(4-propoxyphenyl)pyrrole-2,5-dione
SMILESCCCOc1ccc(C2=C(SC(C)C)C(=O)N(c3ccc(Cl)cc3)C2=O)cc1
InChIInChI=1S/C22H22ClNO3S/c1-4-13-27-18-11-5-15(6-12-18)19-20(28-14(2)3)22(26)24(21(19)25)17-9-7-16(23)8-10-17/h5-12,14H,4,13H2,1-3H3
InChIKeyHIUULUBRAVNGKP-UHFFFAOYSA-N
XLogP5.55
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 ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-(4-chlorophenyl)-3-propan-2-ylsulfanyl-4-(4-propoxyphenyl)pyrrole-2,5-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(3,5-dimethylphenyl)-3-propan-2-ylsulfanyl-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110577273
3-(4-chlorophenyl)-1-(4-propan-2-ylphenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione
CID 110571272
3-(4-chlorophenyl)-1-(4-fluorophenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione
CID 110570416
4-[3-(4-ethoxyphenyl)-2,5-dioxo-4-propan-2-ylsulfanylpyrrol-1-yl]benzonitrile
CID 110548003
1-(4-ethoxyphenyl)-3-ethylsulfanyl-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110577432
3-ethylsulfanyl-1-(4-methylphenyl)-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110577594
1-[(2-fluorophenyl)methyl]-3-propan-2-ylsulfanyl-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110577011
1-(2-methoxy-5-methylphenyl)-3-propan-2-ylsulfanyl-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110577648
1-(4-ethylphenyl)-3-ethylsulfanyl-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110577419
4-[3-ethylsulfanyl-2,5-dioxo-4-(4-propoxyphenyl)pyrrol-1-yl]benzonitrile
CID 110577700
1-(4-chlorophenyl)-3-(4-ethoxyphenyl)-4-phenylsulfanylpyrrole-2,5-dione
CID 110547658
1-(4-methoxyphenyl)-3-(4-propan-2-yloxyphenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione
CID 110575871

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-propan-2-ylsulfanyl-4-(4-propoxyphenyl)pyrrole-2,5-dione?
The IUPAC name of 1-(4-chlorophenyl)-3-propan-2-ylsulfanyl-4-(4-propoxyphenyl)pyrrole-2,5-dione (CID 110577522) is 1-(4-chlorophenyl)-3-propan-2-ylsulfanyl-4-(4-propoxyphenyl)pyrrole-2,5-dione.
What is the SMILES notation for 1-(4-chlorophenyl)-3-propan-2-ylsulfanyl-4-(4-propoxyphenyl)pyrrole-2,5-dione?
The canonical SMILES for 1-(4-chlorophenyl)-3-propan-2-ylsulfanyl-4-(4-propoxyphenyl)pyrrole-2,5-dione is CCCOc1ccc(C2=C(SC(C)C)C(=O)N(c3ccc(Cl)cc3)C2=O)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-3-propan-2-ylsulfanyl-4-(4-propoxyphenyl)pyrrole-2,5-dione?
The InChIKey is HIUULUBRAVNGKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClNO3S/c1-4-13-27-18-11-5-15(6-12-18)19-20(28-14(2)3)22(26)24(21(19)25)17-9-7-16(23)8-10-17/h5-12,14H,4,13H2,1-3H3.
What are the key properties of 1-(4-chlorophenyl)-3-propan-2-ylsulfanyl-4-(4-propoxyphenyl)pyrrole-2,5-dione?
1-(4-chlorophenyl)-3-propan-2-ylsulfanyl-4-(4-propoxyphenyl)pyrrole-2,5-dione has a molecular weight of 415.94 g/mol, XLogP of 5.55, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-propan-2-ylsulfanyl-4-(4-propoxyphenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110577522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).