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

C23H19NO3S2 — CID 110555191

IUPAC3-benzylsulfanyl-1-(2-methoxy-5-methylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
SMILESCOc1ccc(C)cc1N1C(=O)C(SCc2ccccc2)=C(c2cccs2)C1=O
InChIInChI=1S/C23H19NO3S2/c1-15-10-11-18(27-2)17(13-15)24-22(25)20(19-9-6-12-28-19)21(23(24)26)29-14-16-7-4-3-5-8-16/h3-13H,14H2,1-2H3
InChIKeyIPMFDNBGOIFYKR-UHFFFAOYSA-N
MW421.54 g/mol
LogP5.28
Rot. Bonds6

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

3-benzylsulfanyl-1-(2-methoxy-5-methylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione (PubChem CID 110555191) has the molecular formula C23H19NO3S2 and a molecular weight of 421.54 g/mol. Its IUPAC name is 3-benzylsulfanyl-1-(2-methoxy-5-methylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione.

Molecular Properties

Compound Name3-benzylsulfanyl-1-(2-methoxy-5-methylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
PubChem CID110555191
Molecular FormulaC23H19NO3S2
Molecular Weight421.54 g/mol
Exact Mass421.08
IUPAC Name3-benzylsulfanyl-1-(2-methoxy-5-methylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
SMILESCOc1ccc(C)cc1N1C(=O)C(SCc2ccccc2)=C(c2cccs2)C1=O
InChIInChI=1S/C23H19NO3S2/c1-15-10-11-18(27-2)17(13-15)24-22(25)20(19-9-6-12-28-19)21(23(24)26)29-14-16-7-4-3-5-8-16/h3-13H,14H2,1-2H3
InChIKeyIPMFDNBGOIFYKR-UHFFFAOYSA-N
XLogP5.28
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.54
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-benzylsulfanyl-1-(2,5-dimethoxyphenyl)-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110573679
3-[benzyl(ethyl)amino]-1-(2-methoxy-5-methylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110555175
3-benzylsulfanyl-1-(5-chloro-2-methylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110554185
3-benzylsulfanyl-4-(2-methoxy-5-methylphenyl)-5-thiophen-2-yl-1,2,4-triazole
CID 2400065
3-benzylsulfanyl-1-propan-2-yl-4-thiophen-2-ylpyrrole-2,5-dione
CID 110553843
3-(4-ethoxyanilino)-1-(2-methoxy-5-methylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110592222
3-benzylsulfanyl-1-(2,4-dimethylphenyl)-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110574523
3-benzylsulfanyl-1-(3-chloro-4-methoxyphenyl)-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110573475
1-(2-methoxy-5-methylphenyl)-3-phenyl-4-phenylsulfanylpyrrole-2,5-dione
CID 110561802
3-benzylsulfanyl-4-(3,4-dimethoxyphenyl)-1-phenylpyrrole-2,5-dione
CID 110564894
3-(3,5-dimethylanilino)-1-(2-methoxyphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110592111
3-[3-(hydroxymethyl)piperidin-1-yl]-1-(2-methoxy-5-methylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110555184

Frequently Asked Questions

What is the IUPAC name of 3-benzylsulfanyl-1-(2-methoxy-5-methylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione?
The IUPAC name of 3-benzylsulfanyl-1-(2-methoxy-5-methylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione (CID 110555191) is 3-benzylsulfanyl-1-(2-methoxy-5-methylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione.
What is the SMILES notation for 3-benzylsulfanyl-1-(2-methoxy-5-methylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione?
The canonical SMILES for 3-benzylsulfanyl-1-(2-methoxy-5-methylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione is COc1ccc(C)cc1N1C(=O)C(SCc2ccccc2)=C(c2cccs2)C1=O.
What is the InChIKey of 3-benzylsulfanyl-1-(2-methoxy-5-methylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione?
The InChIKey is IPMFDNBGOIFYKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19NO3S2/c1-15-10-11-18(27-2)17(13-15)24-22(25)20(19-9-6-12-28-19)21(23(24)26)29-14-16-7-4-3-5-8-16/h3-13H,14H2,1-2H3.
What are the key properties of 3-benzylsulfanyl-1-(2-methoxy-5-methylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione?
3-benzylsulfanyl-1-(2-methoxy-5-methylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione has a molecular weight of 421.54 g/mol, XLogP of 5.28, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzylsulfanyl-1-(2-methoxy-5-methylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione is sourced from PubChem (CID 110555191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).