1-[(4,5-dimethylthiophen-2-yl)methyl]-3-methylpyrrole-2,5-dione

C12H13NO2S — CID 65243891

IUPAC1-[(4,5-dimethylthiophen-2-yl)methyl]-3-methylpyrrole-2,5-dione
SMILESCC1=CC(=O)N(Cc2cc(C)c(C)s2)C1=O
InChIInChI=1S/C12H13NO2S/c1-7-4-10(16-9(7)3)6-13-11(14)5-8(2)12(13)15/h4-5H,6H2,1-3H3
InChIKeyMOTXEESIDASBON-UHFFFAOYSA-N
MW235.31 g/mol
LogP2.18
Rot. Bonds2

About 1-[(4,5-dimethylthiophen-2-yl)methyl]-3-methylpyrrole-2,5-dione

1-[(4,5-dimethylthiophen-2-yl)methyl]-3-methylpyrrole-2,5-dione (PubChem CID 65243891) has the molecular formula C12H13NO2S and a molecular weight of 235.31 g/mol. Its IUPAC name is 1-[(4,5-dimethylthiophen-2-yl)methyl]-3-methylpyrrole-2,5-dione.

Molecular Properties

Compound Name1-[(4,5-dimethylthiophen-2-yl)methyl]-3-methylpyrrole-2,5-dione
PubChem CID65243891
Molecular FormulaC12H13NO2S
Molecular Weight235.31 g/mol
Exact Mass235.07
IUPAC Name1-[(4,5-dimethylthiophen-2-yl)methyl]-3-methylpyrrole-2,5-dione
SMILESCC1=CC(=O)N(Cc2cc(C)c(C)s2)C1=O
InChIInChI=1S/C12H13NO2S/c1-7-4-10(16-9(7)3)6-13-11(14)5-8(2)12(13)15/h4-5H,6H2,1-3H3
InChIKeyMOTXEESIDASBON-UHFFFAOYSA-N
XLogP2.18
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.31
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(4,5-dimethylthiophen-2-yl)methyl]-3-methylpyrrole-2,5-dione?
The IUPAC name of 1-[(4,5-dimethylthiophen-2-yl)methyl]-3-methylpyrrole-2,5-dione (CID 65243891) is 1-[(4,5-dimethylthiophen-2-yl)methyl]-3-methylpyrrole-2,5-dione.
What is the SMILES notation for 1-[(4,5-dimethylthiophen-2-yl)methyl]-3-methylpyrrole-2,5-dione?
The canonical SMILES for 1-[(4,5-dimethylthiophen-2-yl)methyl]-3-methylpyrrole-2,5-dione is CC1=CC(=O)N(Cc2cc(C)c(C)s2)C1=O.
What is the InChIKey of 1-[(4,5-dimethylthiophen-2-yl)methyl]-3-methylpyrrole-2,5-dione?
The InChIKey is MOTXEESIDASBON-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO2S/c1-7-4-10(16-9(7)3)6-13-11(14)5-8(2)12(13)15/h4-5H,6H2,1-3H3.
What are the key properties of 1-[(4,5-dimethylthiophen-2-yl)methyl]-3-methylpyrrole-2,5-dione?
1-[(4,5-dimethylthiophen-2-yl)methyl]-3-methylpyrrole-2,5-dione has a molecular weight of 235.31 g/mol, XLogP of 2.18, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4,5-dimethylthiophen-2-yl)methyl]-3-methylpyrrole-2,5-dione is sourced from PubChem (CID 65243891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).