3-chloro-1-[4-(2-methylpropoxy)phenyl]-4-thiophen-2-ylpyrrole-2,5-dione

C18H16ClNO3S — CID 110583101

IUPAC3-chloro-1-[4-(2-methylpropoxy)phenyl]-4-thiophen-2-ylpyrrole-2,5-dione
SMILESCC(C)COc1ccc(N2C(=O)C(Cl)=C(c3cccs3)C2=O)cc1
InChIInChI=1S/C18H16ClNO3S/c1-11(2)10-23-13-7-5-12(6-8-13)20-17(21)15(16(19)18(20)22)14-4-3-9-24-14/h3-9,11H,10H2,1-2H3
InChIKeyZZECLZFSHFFWBE-UHFFFAOYSA-N
MW361.85 g/mol
LogP4.31
Rot. Bonds5

About 3-chloro-1-[4-(2-methylpropoxy)phenyl]-4-thiophen-2-ylpyrrole-2,5-dione

3-chloro-1-[4-(2-methylpropoxy)phenyl]-4-thiophen-2-ylpyrrole-2,5-dione (PubChem CID 110583101) has the molecular formula C18H16ClNO3S and a molecular weight of 361.85 g/mol. Its IUPAC name is 3-chloro-1-[4-(2-methylpropoxy)phenyl]-4-thiophen-2-ylpyrrole-2,5-dione.

Molecular Properties

Compound Name3-chloro-1-[4-(2-methylpropoxy)phenyl]-4-thiophen-2-ylpyrrole-2,5-dione
PubChem CID110583101
Molecular FormulaC18H16ClNO3S
Molecular Weight361.85 g/mol
Exact Mass361.05
IUPAC Name3-chloro-1-[4-(2-methylpropoxy)phenyl]-4-thiophen-2-ylpyrrole-2,5-dione
SMILESCC(C)COc1ccc(N2C(=O)C(Cl)=C(c3cccs3)C2=O)cc1
InChIInChI=1S/C18H16ClNO3S/c1-11(2)10-23-13-7-5-12(6-8-13)20-17(21)15(16(19)18(20)22)14-4-3-9-24-14/h3-9,11H,10H2,1-2H3
InChIKeyZZECLZFSHFFWBE-UHFFFAOYSA-N
XLogP4.31
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.85
LogP ≤ 54.31
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-chloro-1-(4-fluorophenyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110583072
3-chloro-1-(3,5-dimethoxyphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110583005
1-(4-butylphenyl)-3-chloro-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione
CID 110582555
3-chloro-1-[3-(dimethylamino)phenyl]-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione
CID 110582590
3-chloro-4-[4-(2-methylpropoxy)phenyl]-1-(3-propoxyphenyl)pyrrole-2,5-dione
CID 110582474
3-chloro-1-[2-(4-methoxyphenoxy)ethyl]-4-thiophen-2-ylpyrrole-2,5-dione
CID 110583041
3-chloro-1-(2,3-dichlorophenyl)-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione
CID 110582598
butyl 3-(3-chloro-2,5-dioxo-4-thiophen-2-ylpyrrol-1-yl)benzoate
CID 110583118
3-(3-ethoxyanilino)-1-(4-ethoxyphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110591645
3-hydroxy-4-[4-(2-methylpropoxy)phenyl]-1-[4-(trifluoromethyl)phenyl]pyrrole-2,5-dione
CID 110584809
4-[3-(4-ethoxyanilino)-2,5-dioxo-4-thiophen-2-ylpyrrol-1-yl]benzonitrile
CID 110592298
3-chloro-1-(2,4-dimethylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110583116

Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-[4-(2-methylpropoxy)phenyl]-4-thiophen-2-ylpyrrole-2,5-dione?
The IUPAC name of 3-chloro-1-[4-(2-methylpropoxy)phenyl]-4-thiophen-2-ylpyrrole-2,5-dione (CID 110583101) is 3-chloro-1-[4-(2-methylpropoxy)phenyl]-4-thiophen-2-ylpyrrole-2,5-dione.
What is the SMILES notation for 3-chloro-1-[4-(2-methylpropoxy)phenyl]-4-thiophen-2-ylpyrrole-2,5-dione?
The canonical SMILES for 3-chloro-1-[4-(2-methylpropoxy)phenyl]-4-thiophen-2-ylpyrrole-2,5-dione is CC(C)COc1ccc(N2C(=O)C(Cl)=C(c3cccs3)C2=O)cc1.
What is the InChIKey of 3-chloro-1-[4-(2-methylpropoxy)phenyl]-4-thiophen-2-ylpyrrole-2,5-dione?
The InChIKey is ZZECLZFSHFFWBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClNO3S/c1-11(2)10-23-13-7-5-12(6-8-13)20-17(21)15(16(19)18(20)22)14-4-3-9-24-14/h3-9,11H,10H2,1-2H3.
What are the key properties of 3-chloro-1-[4-(2-methylpropoxy)phenyl]-4-thiophen-2-ylpyrrole-2,5-dione?
3-chloro-1-[4-(2-methylpropoxy)phenyl]-4-thiophen-2-ylpyrrole-2,5-dione has a molecular weight of 361.85 g/mol, XLogP of 4.31, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-[4-(2-methylpropoxy)phenyl]-4-thiophen-2-ylpyrrole-2,5-dione is sourced from PubChem (CID 110583101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).