3-(4-chlorophenyl)sulfanyl-1-(2,4-dimethoxyphenyl)-4-thiophen-2-ylpyrrole-2,5-dione

C22H16ClNO4S2 — CID 110554745

IUPAC3-(4-chlorophenyl)sulfanyl-1-(2,4-dimethoxyphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
SMILESCOc1ccc(N2C(=O)C(Sc3ccc(Cl)cc3)=C(c3cccs3)C2=O)c(OC)c1
InChIInChI=1S/C22H16ClNO4S2/c1-27-14-7-10-16(17(12-14)28-2)24-21(25)19(18-4-3-11-29-18)20(22(24)26)30-15-8-5-13(23)6-9-15/h3-12H,1-2H3
InChIKeySHGUJRBYPMERIX-UHFFFAOYSA-N
MW457.96 g/mol
LogP5.50
Rot. Bonds6

About 3-(4-chlorophenyl)sulfanyl-1-(2,4-dimethoxyphenyl)-4-thiophen-2-ylpyrrole-2,5-dione

3-(4-chlorophenyl)sulfanyl-1-(2,4-dimethoxyphenyl)-4-thiophen-2-ylpyrrole-2,5-dione (PubChem CID 110554745) has the molecular formula C22H16ClNO4S2 and a molecular weight of 457.96 g/mol. Its IUPAC name is 3-(4-chlorophenyl)sulfanyl-1-(2,4-dimethoxyphenyl)-4-thiophen-2-ylpyrrole-2,5-dione.

Molecular Properties

Compound Name3-(4-chlorophenyl)sulfanyl-1-(2,4-dimethoxyphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
PubChem CID110554745
Molecular FormulaC22H16ClNO4S2
Molecular Weight457.96 g/mol
Exact Mass457.02
IUPAC Name3-(4-chlorophenyl)sulfanyl-1-(2,4-dimethoxyphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
SMILESCOc1ccc(N2C(=O)C(Sc3ccc(Cl)cc3)=C(c3cccs3)C2=O)c(OC)c1
InChIInChI=1S/C22H16ClNO4S2/c1-27-14-7-10-16(17(12-14)28-2)24-21(25)19(18-4-3-11-29-18)20(22(24)26)30-15-8-5-13(23)6-9-15/h3-12H,1-2H3
InChIKeySHGUJRBYPMERIX-UHFFFAOYSA-N
XLogP5.50
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.96
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(4-chlorophenyl)sulfanyl-1-(3,4-dimethylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110554251
1-(2,4-dimethoxyphenyl)-3-(3-methoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110591917
1-(3-chloro-4-fluorophenyl)-3-(4-chlorophenyl)sulfanyl-4-thiophen-2-ylpyrrole-2,5-dione
CID 110554523
3-(4-chlorophenyl)sulfanyl-1-(4-ethylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110554316
1-(2-chlorophenyl)-3-phenylsulfanyl-4-thiophen-2-ylpyrrole-2,5-dione
CID 110555567
1-(2,4-dimethoxyphenyl)-3-(4-ethylpiperazin-1-yl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110554730
1-(2,4-dimethoxyphenyl)-3-(4-ethylanilino)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110591929
1-(5-chloro-2-methylphenyl)-3-(2,5-dimethoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110591539
1-(5-chloro-2-methoxyphenyl)-3-(4-chlorophenyl)-4-phenylsulfanylpyrrole-2,5-dione
CID 110571146
1-(4-chloro-2-methylphenyl)-3-propan-2-ylsulfanyl-4-thiophen-2-ylpyrrole-2,5-dione
CID 110555108
1-phenyl-3-phenylsulfanyl-4-thiophen-2-ylpyrrole-2,5-dione
CID 110554561
3-ethylsulfanyl-1-(3-methoxyphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110552062

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)sulfanyl-1-(2,4-dimethoxyphenyl)-4-thiophen-2-ylpyrrole-2,5-dione?
The IUPAC name of 3-(4-chlorophenyl)sulfanyl-1-(2,4-dimethoxyphenyl)-4-thiophen-2-ylpyrrole-2,5-dione (CID 110554745) is 3-(4-chlorophenyl)sulfanyl-1-(2,4-dimethoxyphenyl)-4-thiophen-2-ylpyrrole-2,5-dione.
What is the SMILES notation for 3-(4-chlorophenyl)sulfanyl-1-(2,4-dimethoxyphenyl)-4-thiophen-2-ylpyrrole-2,5-dione?
The canonical SMILES for 3-(4-chlorophenyl)sulfanyl-1-(2,4-dimethoxyphenyl)-4-thiophen-2-ylpyrrole-2,5-dione is COc1ccc(N2C(=O)C(Sc3ccc(Cl)cc3)=C(c3cccs3)C2=O)c(OC)c1.
What is the InChIKey of 3-(4-chlorophenyl)sulfanyl-1-(2,4-dimethoxyphenyl)-4-thiophen-2-ylpyrrole-2,5-dione?
The InChIKey is SHGUJRBYPMERIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClNO4S2/c1-27-14-7-10-16(17(12-14)28-2)24-21(25)19(18-4-3-11-29-18)20(22(24)26)30-15-8-5-13(23)6-9-15/h3-12H,1-2H3.
What are the key properties of 3-(4-chlorophenyl)sulfanyl-1-(2,4-dimethoxyphenyl)-4-thiophen-2-ylpyrrole-2,5-dione?
3-(4-chlorophenyl)sulfanyl-1-(2,4-dimethoxyphenyl)-4-thiophen-2-ylpyrrole-2,5-dione has a molecular weight of 457.96 g/mol, XLogP of 5.50, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)sulfanyl-1-(2,4-dimethoxyphenyl)-4-thiophen-2-ylpyrrole-2,5-dione is sourced from PubChem (CID 110554745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).