3-benzylsulfanyl-1-(5-chloro-2-methylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione

C22H16ClNO2S2 — CID 110554185

IUPAC3-benzylsulfanyl-1-(5-chloro-2-methylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
SMILESCc1ccc(Cl)cc1N1C(=O)C(SCc2ccccc2)=C(c2cccs2)C1=O
InChIInChI=1S/C22H16ClNO2S2/c1-14-9-10-16(23)12-17(14)24-21(25)19(18-8-5-11-27-18)20(22(24)26)28-13-15-6-3-2-4-7-15/h2-12H,13H2,1H3
InChIKeyFPEWCXLTUKCABB-UHFFFAOYSA-N
MW425.96 g/mol
LogP5.93
Rot. Bonds5

About 3-benzylsulfanyl-1-(5-chloro-2-methylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione

3-benzylsulfanyl-1-(5-chloro-2-methylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione (PubChem CID 110554185) has the molecular formula C22H16ClNO2S2 and a molecular weight of 425.96 g/mol. Its IUPAC name is 3-benzylsulfanyl-1-(5-chloro-2-methylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione.

Molecular Properties

Compound Name3-benzylsulfanyl-1-(5-chloro-2-methylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
PubChem CID110554185
Molecular FormulaC22H16ClNO2S2
Molecular Weight425.96 g/mol
Exact Mass425.03
IUPAC Name3-benzylsulfanyl-1-(5-chloro-2-methylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
SMILESCc1ccc(Cl)cc1N1C(=O)C(SCc2ccccc2)=C(c2cccs2)C1=O
InChIInChI=1S/C22H16ClNO2S2/c1-14-9-10-16(23)12-17(14)24-21(25)19(18-8-5-11-27-18)20(22(24)26)28-13-15-6-3-2-4-7-15/h2-12H,13H2,1H3
InChIKeyFPEWCXLTUKCABB-UHFFFAOYSA-N
XLogP5.93
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.96
LogP ≤ 55.93
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-benzylsulfanyl-1-(5-chloro-2-methylphenyl)-4-(2-methoxyphenyl)pyrrole-2,5-dione
CID 110566858
3-benzylsulfanyl-1-(2-methoxy-5-methylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110555191
3-benzylsulfanyl-4-(2,4-dichlorophenyl)-1-(2-methylphenyl)pyrrole-2,5-dione
CID 110568943
1-(4-chloro-2-methylphenyl)-3-(2-hydroxyethylsulfanyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110555111
3-benzylsulfanyl-4-(4-chlorophenyl)-1-(2-methylphenyl)pyrrole-2,5-dione
CID 110571336
1-(5-chloro-2-methylphenyl)-3-(4-ethylanilino)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110591540
1-(3,5-dichlorophenyl)-3-ethylsulfanyl-4-thiophen-2-ylpyrrole-2,5-dione
CID 110554115
1-(4-chloro-2-methylphenyl)-3-propan-2-ylsulfanyl-4-thiophen-2-ylpyrrole-2,5-dione
CID 110555108
3-benzylsulfanyl-1-propan-2-yl-4-thiophen-2-ylpyrrole-2,5-dione
CID 110553843
3-benzylsulfanyl-1-(4-chloro-2-methylphenyl)-4-(2,4-dimethylphenyl)pyrrole-2,5-dione
CID 110580251
1-(3-chloro-4-fluorophenyl)-3-ethylsulfanyl-4-thiophen-2-ylpyrrole-2,5-dione
CID 110554524
3-benzylsulfanyl-4-(4-chlorophenyl)-1-(2,3-dimethylphenyl)pyrrole-2,5-dione
CID 110570761

Frequently Asked Questions

What is the IUPAC name of 3-benzylsulfanyl-1-(5-chloro-2-methylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione?
The IUPAC name of 3-benzylsulfanyl-1-(5-chloro-2-methylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione (CID 110554185) is 3-benzylsulfanyl-1-(5-chloro-2-methylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione.
What is the SMILES notation for 3-benzylsulfanyl-1-(5-chloro-2-methylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione?
The canonical SMILES for 3-benzylsulfanyl-1-(5-chloro-2-methylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione is Cc1ccc(Cl)cc1N1C(=O)C(SCc2ccccc2)=C(c2cccs2)C1=O.
What is the InChIKey of 3-benzylsulfanyl-1-(5-chloro-2-methylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione?
The InChIKey is FPEWCXLTUKCABB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClNO2S2/c1-14-9-10-16(23)12-17(14)24-21(25)19(18-8-5-11-27-18)20(22(24)26)28-13-15-6-3-2-4-7-15/h2-12H,13H2,1H3.
What are the key properties of 3-benzylsulfanyl-1-(5-chloro-2-methylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione?
3-benzylsulfanyl-1-(5-chloro-2-methylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione has a molecular weight of 425.96 g/mol, XLogP of 5.93, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzylsulfanyl-1-(5-chloro-2-methylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione is sourced from PubChem (CID 110554185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).