butyl 3-(3-hydroxy-2,5-dioxo-4-thiophen-2-ylpyrrol-1-yl)benzoate

C19H17NO5S — CID 110582850

IUPACbutyl 3-(3-hydroxy-2,5-dioxo-4-thiophen-2-ylpyrrol-1-yl)benzoate
SMILESCCCCOC(=O)c1cccc(N2C(=O)C(O)=C(c3cccs3)C2=O)c1
InChIInChI=1S/C19H17NO5S/c1-2-3-9-25-19(24)12-6-4-7-13(11-12)20-17(22)15(16(21)18(20)23)14-8-5-10-26-14/h4-8,10-11,21H,2-3,9H2,1H3
InChIKeyUYOPDRWLGWGNAC-UHFFFAOYSA-N
MW371.41 g/mol
LogP3.55
Rot. Bonds6

About butyl 3-(3-hydroxy-2,5-dioxo-4-thiophen-2-ylpyrrol-1-yl)benzoate

butyl 3-(3-hydroxy-2,5-dioxo-4-thiophen-2-ylpyrrol-1-yl)benzoate (PubChem CID 110582850) has the molecular formula C19H17NO5S and a molecular weight of 371.41 g/mol. Its IUPAC name is butyl 3-(3-hydroxy-2,5-dioxo-4-thiophen-2-ylpyrrol-1-yl)benzoate.

Molecular Properties

Compound Namebutyl 3-(3-hydroxy-2,5-dioxo-4-thiophen-2-ylpyrrol-1-yl)benzoate
PubChem CID110582850
Molecular FormulaC19H17NO5S
Molecular Weight371.41 g/mol
Exact Mass371.08
IUPAC Namebutyl 3-(3-hydroxy-2,5-dioxo-4-thiophen-2-ylpyrrol-1-yl)benzoate
SMILESCCCCOC(=O)c1cccc(N2C(=O)C(O)=C(c3cccs3)C2=O)c1
InChIInChI=1S/C19H17NO5S/c1-2-3-9-25-19(24)12-6-4-7-13(11-12)20-17(22)15(16(21)18(20)23)14-8-5-10-26-14/h4-8,10-11,21H,2-3,9H2,1H3
InChIKeyUYOPDRWLGWGNAC-UHFFFAOYSA-N
XLogP3.55
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.41
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl 3-(3-hydroxy-2,5-dioxo-4-thiophen-2-ylpyrrol-1-yl)benzoate?
The IUPAC name of butyl 3-(3-hydroxy-2,5-dioxo-4-thiophen-2-ylpyrrol-1-yl)benzoate (CID 110582850) is butyl 3-(3-hydroxy-2,5-dioxo-4-thiophen-2-ylpyrrol-1-yl)benzoate.
What is the SMILES notation for butyl 3-(3-hydroxy-2,5-dioxo-4-thiophen-2-ylpyrrol-1-yl)benzoate?
The canonical SMILES for butyl 3-(3-hydroxy-2,5-dioxo-4-thiophen-2-ylpyrrol-1-yl)benzoate is CCCCOC(=O)c1cccc(N2C(=O)C(O)=C(c3cccs3)C2=O)c1.
What is the InChIKey of butyl 3-(3-hydroxy-2,5-dioxo-4-thiophen-2-ylpyrrol-1-yl)benzoate?
The InChIKey is UYOPDRWLGWGNAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO5S/c1-2-3-9-25-19(24)12-6-4-7-13(11-12)20-17(22)15(16(21)18(20)23)14-8-5-10-26-14/h4-8,10-11,21H,2-3,9H2,1H3.
What are the key properties of butyl 3-(3-hydroxy-2,5-dioxo-4-thiophen-2-ylpyrrol-1-yl)benzoate?
butyl 3-(3-hydroxy-2,5-dioxo-4-thiophen-2-ylpyrrol-1-yl)benzoate has a molecular weight of 371.41 g/mol, XLogP of 3.55, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-(3-hydroxy-2,5-dioxo-4-thiophen-2-ylpyrrol-1-yl)benzoate is sourced from PubChem (CID 110582850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).