1-methyl-3-phenylsulfanyl-4-thiophen-2-ylpyrrole-2,5-dione

C15H11NO2S2 — CID 110553017

IUPAC1-methyl-3-phenylsulfanyl-4-thiophen-2-ylpyrrole-2,5-dione
SMILESCN1C(=O)C(Sc2ccccc2)=C(c2cccs2)C1=O
InChIInChI=1S/C15H11NO2S2/c1-16-14(17)12(11-8-5-9-19-11)13(15(16)18)20-10-6-3-2-4-7-10/h2-9H,1H3
InChIKeyDTQLXUPUIMROIP-UHFFFAOYSA-N
MW301.39 g/mol
LogP3.25
Rot. Bonds3

About 1-methyl-3-phenylsulfanyl-4-thiophen-2-ylpyrrole-2,5-dione

1-methyl-3-phenylsulfanyl-4-thiophen-2-ylpyrrole-2,5-dione (PubChem CID 110553017) has the molecular formula C15H11NO2S2 and a molecular weight of 301.39 g/mol. Its IUPAC name is 1-methyl-3-phenylsulfanyl-4-thiophen-2-ylpyrrole-2,5-dione.

Molecular Properties

Compound Name1-methyl-3-phenylsulfanyl-4-thiophen-2-ylpyrrole-2,5-dione
PubChem CID110553017
Molecular FormulaC15H11NO2S2
Molecular Weight301.39 g/mol
Exact Mass301.02
IUPAC Name1-methyl-3-phenylsulfanyl-4-thiophen-2-ylpyrrole-2,5-dione
SMILESCN1C(=O)C(Sc2ccccc2)=C(c2cccs2)C1=O
InChIInChI=1S/C15H11NO2S2/c1-16-14(17)12(11-8-5-9-19-11)13(15(16)18)20-10-6-3-2-4-7-10/h2-9H,1H3
InChIKeyDTQLXUPUIMROIP-UHFFFAOYSA-N
XLogP3.25
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 53.25
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

1-(2-methoxyethyl)-3-phenylsulfanyl-4-thiophen-2-ylpyrrole-2,5-dione
CID 110553079
1-phenyl-3-phenylsulfanyl-4-thiophen-2-ylpyrrole-2,5-dione
CID 110554561
1-pentyl-3-phenylsulfanyl-4-thiophen-2-ylpyrrole-2,5-dione
CID 110552861
1-methyl-3-propan-2-ylsulfanyl-4-thiophen-2-ylpyrrole-2,5-dione
CID 110553020
1-(2-chlorophenyl)-3-phenylsulfanyl-4-thiophen-2-ylpyrrole-2,5-dione
CID 110555567
N-[4-(2,5-dioxo-3-phenylsulfanyl-4-thiophen-2-ylpyrrol-1-yl)phenyl]acetamide
CID 110554773
4-(2,5-dioxo-3-phenylsulfanyl-4-thiophen-2-ylpyrrol-1-yl)benzenesulfonamide
CID 110554649
3-phenylsulfanyl-4-thiophen-2-yl-1-[3-(trifluoromethyl)phenyl]pyrrole-2,5-dione
CID 110554086
1-methyl-3-(phenyldisulfanyl)-4-phenylsulfanylpyrrole-2,5-dione
CID 130459903
3-(2,4-dichlorophenyl)-1-methyl-4-phenylsulfanylpyrrole-2,5-dione
CID 110568240
3-(4-chlorophenyl)sulfanyl-1-(4-ethylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110554316
3-(4-chlorophenyl)sulfanyl-1-(3,4-dimethylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110554251

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-phenylsulfanyl-4-thiophen-2-ylpyrrole-2,5-dione?
The IUPAC name of 1-methyl-3-phenylsulfanyl-4-thiophen-2-ylpyrrole-2,5-dione (CID 110553017) is 1-methyl-3-phenylsulfanyl-4-thiophen-2-ylpyrrole-2,5-dione.
What is the SMILES notation for 1-methyl-3-phenylsulfanyl-4-thiophen-2-ylpyrrole-2,5-dione?
The canonical SMILES for 1-methyl-3-phenylsulfanyl-4-thiophen-2-ylpyrrole-2,5-dione is CN1C(=O)C(Sc2ccccc2)=C(c2cccs2)C1=O.
What is the InChIKey of 1-methyl-3-phenylsulfanyl-4-thiophen-2-ylpyrrole-2,5-dione?
The InChIKey is DTQLXUPUIMROIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11NO2S2/c1-16-14(17)12(11-8-5-9-19-11)13(15(16)18)20-10-6-3-2-4-7-10/h2-9H,1H3.
What are the key properties of 1-methyl-3-phenylsulfanyl-4-thiophen-2-ylpyrrole-2,5-dione?
1-methyl-3-phenylsulfanyl-4-thiophen-2-ylpyrrole-2,5-dione has a molecular weight of 301.39 g/mol, XLogP of 3.25, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-phenylsulfanyl-4-thiophen-2-ylpyrrole-2,5-dione is sourced from PubChem (CID 110553017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).