3-[5-[(2-chlorophenyl)methyl]thiophen-2-yl]-4-hydroxypyrrole-2,5-dione

C15H10ClNO3S — CID 54686516

IUPAC3-[5-[(2-chlorophenyl)methyl]thiophen-2-yl]-4-hydroxypyrrole-2,5-dione
SMILESO=C1NC(=O)C(c2ccc(Cc3ccccc3Cl)s2)=C1O
InChIInChI=1S/C15H10ClNO3S/c16-10-4-2-1-3-8(10)7-9-5-6-11(21-9)12-13(18)15(20)17-14(12)19/h1-6H,7H2,(H2,17,18,19,20)
InChIKeySDZBIFVSXDDBRW-UHFFFAOYSA-N
MW319.77 g/mol
LogP2.92
Rot. Bonds3

About 3-[5-[(2-chlorophenyl)methyl]thiophen-2-yl]-4-hydroxypyrrole-2,5-dione

3-[5-[(2-chlorophenyl)methyl]thiophen-2-yl]-4-hydroxypyrrole-2,5-dione (PubChem CID 54686516) has the molecular formula C15H10ClNO3S and a molecular weight of 319.77 g/mol. Its IUPAC name is 3-[5-[(2-chlorophenyl)methyl]thiophen-2-yl]-4-hydroxypyrrole-2,5-dione.

Molecular Properties

Compound Name3-[5-[(2-chlorophenyl)methyl]thiophen-2-yl]-4-hydroxypyrrole-2,5-dione
PubChem CID54686516
Molecular FormulaC15H10ClNO3S
Molecular Weight319.77 g/mol
Exact Mass319.01
IUPAC Name3-[5-[(2-chlorophenyl)methyl]thiophen-2-yl]-4-hydroxypyrrole-2,5-dione
SMILESO=C1NC(=O)C(c2ccc(Cc3ccccc3Cl)s2)=C1O
InChIInChI=1S/C15H10ClNO3S/c16-10-4-2-1-3-8(10)7-9-5-6-11(21-9)12-13(18)15(20)17-14(12)19/h1-6H,7H2,(H2,17,18,19,20)
InChIKeySDZBIFVSXDDBRW-UHFFFAOYSA-N
XLogP2.92
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.77
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[(2-chlorophenyl)methyl]thiophen-2-yl]-4-hydroxypyrrole-2,5-dione?
The IUPAC name of 3-[5-[(2-chlorophenyl)methyl]thiophen-2-yl]-4-hydroxypyrrole-2,5-dione (CID 54686516) is 3-[5-[(2-chlorophenyl)methyl]thiophen-2-yl]-4-hydroxypyrrole-2,5-dione.
What is the SMILES notation for 3-[5-[(2-chlorophenyl)methyl]thiophen-2-yl]-4-hydroxypyrrole-2,5-dione?
The canonical SMILES for 3-[5-[(2-chlorophenyl)methyl]thiophen-2-yl]-4-hydroxypyrrole-2,5-dione is O=C1NC(=O)C(c2ccc(Cc3ccccc3Cl)s2)=C1O.
What is the InChIKey of 3-[5-[(2-chlorophenyl)methyl]thiophen-2-yl]-4-hydroxypyrrole-2,5-dione?
The InChIKey is SDZBIFVSXDDBRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10ClNO3S/c16-10-4-2-1-3-8(10)7-9-5-6-11(21-9)12-13(18)15(20)17-14(12)19/h1-6H,7H2,(H2,17,18,19,20).
What are the key properties of 3-[5-[(2-chlorophenyl)methyl]thiophen-2-yl]-4-hydroxypyrrole-2,5-dione?
3-[5-[(2-chlorophenyl)methyl]thiophen-2-yl]-4-hydroxypyrrole-2,5-dione has a molecular weight of 319.77 g/mol, XLogP of 2.92, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(2-chlorophenyl)methyl]thiophen-2-yl]-4-hydroxypyrrole-2,5-dione is sourced from PubChem (CID 54686516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).