1-(4-tert-butylphenyl)-3-hydroxy-4-thiophen-2-ylpyrrole-2,5-dione

C18H17NO3S — CID 110582828

IUPAC1-(4-tert-butylphenyl)-3-hydroxy-4-thiophen-2-ylpyrrole-2,5-dione
SMILESCC(C)(C)c1ccc(N2C(=O)C(O)=C(c3cccs3)C2=O)cc1
InChIInChI=1S/C18H17NO3S/c1-18(2,3)11-6-8-12(9-7-11)19-16(21)14(15(20)17(19)22)13-5-4-10-23-13/h4-10,20H,1-3H3
InChIKeyWIHHBNMXMHWYIA-UHFFFAOYSA-N
MW327.41 g/mol
LogP3.89
Rot. Bonds2

About 1-(4-tert-butylphenyl)-3-hydroxy-4-thiophen-2-ylpyrrole-2,5-dione

1-(4-tert-butylphenyl)-3-hydroxy-4-thiophen-2-ylpyrrole-2,5-dione (PubChem CID 110582828) has the molecular formula C18H17NO3S and a molecular weight of 327.41 g/mol. Its IUPAC name is 1-(4-tert-butylphenyl)-3-hydroxy-4-thiophen-2-ylpyrrole-2,5-dione.

Molecular Properties

Compound Name1-(4-tert-butylphenyl)-3-hydroxy-4-thiophen-2-ylpyrrole-2,5-dione
PubChem CID110582828
Molecular FormulaC18H17NO3S
Molecular Weight327.41 g/mol
Exact Mass327.09
IUPAC Name1-(4-tert-butylphenyl)-3-hydroxy-4-thiophen-2-ylpyrrole-2,5-dione
SMILESCC(C)(C)c1ccc(N2C(=O)C(O)=C(c3cccs3)C2=O)cc1
InChIInChI=1S/C18H17NO3S/c1-18(2,3)11-6-8-12(9-7-11)19-16(21)14(15(20)17(19)22)13-5-4-10-23-13/h4-10,20H,1-3H3
InChIKeyWIHHBNMXMHWYIA-UHFFFAOYSA-N
XLogP3.89
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.41
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[4-chloro-3-(trifluoromethyl)phenyl]-3-hydroxy-4-thiophen-2-ylpyrrole-2,5-dione
CID 110582802
1-(4-tert-butylphenyl)-3-(2-ethoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110591876
3-hydroxy-1-(4-iodo-2-methylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110582863
1-(4-tert-butylphenyl)-3-(3-chloro-4-methoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110591877
3-(N-ethylanilino)-4-thiophen-2-yl-1-[4-(trifluoromethyl)phenyl]pyrrole-2,5-dione
CID 110555436
3-[bis(2-methoxyethyl)amino]-4-thiophen-2-yl-1-[4-(trifluoromethyl)phenyl]pyrrole-2,5-dione
CID 110555434
butyl 3-(3-hydroxy-2,5-dioxo-4-thiophen-2-ylpyrrol-1-yl)benzoate
CID 110582850
3-chloro-1-(4-fluorophenyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110583072
3-(furan-2-ylmethylsulfanyl)-4-thiophen-2-yl-1-[4-(trifluoromethyl)phenyl]pyrrole-2,5-dione
CID 110555444
N-[4-[3-(4-fluoroanilino)-2,5-dioxo-4-thiophen-2-ylpyrrol-1-yl]phenyl]acetamide
CID 110591939
N-[4-(2,5-dioxo-3-propan-2-ylsulfanyl-4-thiophen-2-ylpyrrol-1-yl)phenyl]acetamide
CID 110554776
1-phenyl-3-phenylsulfanyl-4-thiophen-2-ylpyrrole-2,5-dione
CID 110554561

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylphenyl)-3-hydroxy-4-thiophen-2-ylpyrrole-2,5-dione?
The IUPAC name of 1-(4-tert-butylphenyl)-3-hydroxy-4-thiophen-2-ylpyrrole-2,5-dione (CID 110582828) is 1-(4-tert-butylphenyl)-3-hydroxy-4-thiophen-2-ylpyrrole-2,5-dione.
What is the SMILES notation for 1-(4-tert-butylphenyl)-3-hydroxy-4-thiophen-2-ylpyrrole-2,5-dione?
The canonical SMILES for 1-(4-tert-butylphenyl)-3-hydroxy-4-thiophen-2-ylpyrrole-2,5-dione is CC(C)(C)c1ccc(N2C(=O)C(O)=C(c3cccs3)C2=O)cc1.
What is the InChIKey of 1-(4-tert-butylphenyl)-3-hydroxy-4-thiophen-2-ylpyrrole-2,5-dione?
The InChIKey is WIHHBNMXMHWYIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO3S/c1-18(2,3)11-6-8-12(9-7-11)19-16(21)14(15(20)17(19)22)13-5-4-10-23-13/h4-10,20H,1-3H3.
What are the key properties of 1-(4-tert-butylphenyl)-3-hydroxy-4-thiophen-2-ylpyrrole-2,5-dione?
1-(4-tert-butylphenyl)-3-hydroxy-4-thiophen-2-ylpyrrole-2,5-dione has a molecular weight of 327.41 g/mol, XLogP of 3.89, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylphenyl)-3-hydroxy-4-thiophen-2-ylpyrrole-2,5-dione is sourced from PubChem (CID 110582828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).