(5E)-3-acetyl-5-[(4-methyl-5-oxo-2H-furan-2-yl)oxymethylidene]-9-thia-3-azatricyclo[6.3.0.02,6]undeca-1(8),10-dien-4-one

C17H15NO5S — CID 90069199

IUPAC(5E)-3-acetyl-5-[(4-methyl-5-oxo-2H-furan-2-yl)oxymethylidene]-9-thia-3-azatricyclo[6.3.0.02,6]undeca-1(8),10-dien-4-one
SMILESCC(=O)N1C(=O)/C(=C/OC2C=C(C)C(=O)O2)C2Cc3sccc3C21
InChIInChI=1S/C17H15NO5S/c1-8-5-14(23-17(8)21)22-7-12-11-6-13-10(3-4-24-13)15(11)18(9(2)19)16(12)20/h3-5,7,11,14-15H,6H2,1-2H3/b12-7+
InChIKeySUSYPALJAOGZNG-KPKJPENVSA-N
MW345.38 g/mol
LogP2.08
Rot. Bonds2

About (5E)-3-acetyl-5-[(4-methyl-5-oxo-2H-furan-2-yl)oxymethylidene]-9-thia-3-azatricyclo[6.3.0.02,6]undeca-1(8),10-dien-4-one

(5E)-3-acetyl-5-[(4-methyl-5-oxo-2H-furan-2-yl)oxymethylidene]-9-thia-3-azatricyclo[6.3.0.02,6]undeca-1(8),10-dien-4-one (PubChem CID 90069199) has the molecular formula C17H15NO5S and a molecular weight of 345.38 g/mol. Its IUPAC name is (5E)-3-acetyl-5-[(4-methyl-5-oxo-2H-furan-2-yl)oxymethylidene]-9-thia-3-azatricyclo[6.3.0.02,6]undeca-1(8),10-dien-4-one.

Molecular Properties

Compound Name(5E)-3-acetyl-5-[(4-methyl-5-oxo-2H-furan-2-yl)oxymethylidene]-9-thia-3-azatricyclo[6.3.0.02,6]undeca-1(8),10-dien-4-one
PubChem CID90069199
Molecular FormulaC17H15NO5S
Molecular Weight345.38 g/mol
Exact Mass345.07
IUPAC Name(5E)-3-acetyl-5-[(4-methyl-5-oxo-2H-furan-2-yl)oxymethylidene]-9-thia-3-azatricyclo[6.3.0.02,6]undeca-1(8),10-dien-4-one
SMILESCC(=O)N1C(=O)/C(=C/OC2C=C(C)C(=O)O2)C2Cc3sccc3C21
InChIInChI=1S/C17H15NO5S/c1-8-5-14(23-17(8)21)22-7-12-11-6-13-10(3-4-24-13)15(11)18(9(2)19)16(12)20/h3-5,7,11,14-15H,6H2,1-2H3/b12-7+
InChIKeySUSYPALJAOGZNG-KPKJPENVSA-N
XLogP2.08
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.38
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5E)-3-acetyl-5-[(4-methyl-5-oxo-2H-furan-2-yl)oxymethylidene]-9-thia-3-azatricyclo[6.3.0.02,6]undeca-1(8),10-dien-4-one?
The IUPAC name of (5E)-3-acetyl-5-[(4-methyl-5-oxo-2H-furan-2-yl)oxymethylidene]-9-thia-3-azatricyclo[6.3.0.02,6]undeca-1(8),10-dien-4-one (CID 90069199) is (5E)-3-acetyl-5-[(4-methyl-5-oxo-2H-furan-2-yl)oxymethylidene]-9-thia-3-azatricyclo[6.3.0.02,6]undeca-1(8),10-dien-4-one.
What is the SMILES notation for (5E)-3-acetyl-5-[(4-methyl-5-oxo-2H-furan-2-yl)oxymethylidene]-9-thia-3-azatricyclo[6.3.0.02,6]undeca-1(8),10-dien-4-one?
The canonical SMILES for (5E)-3-acetyl-5-[(4-methyl-5-oxo-2H-furan-2-yl)oxymethylidene]-9-thia-3-azatricyclo[6.3.0.02,6]undeca-1(8),10-dien-4-one is CC(=O)N1C(=O)/C(=C/OC2C=C(C)C(=O)O2)C2Cc3sccc3C21.
What is the InChIKey of (5E)-3-acetyl-5-[(4-methyl-5-oxo-2H-furan-2-yl)oxymethylidene]-9-thia-3-azatricyclo[6.3.0.02,6]undeca-1(8),10-dien-4-one?
The InChIKey is SUSYPALJAOGZNG-KPKJPENVSA-N. The full InChI is InChI=1S/C17H15NO5S/c1-8-5-14(23-17(8)21)22-7-12-11-6-13-10(3-4-24-13)15(11)18(9(2)19)16(12)20/h3-5,7,11,14-15H,6H2,1-2H3/b12-7+.
What are the key properties of (5E)-3-acetyl-5-[(4-methyl-5-oxo-2H-furan-2-yl)oxymethylidene]-9-thia-3-azatricyclo[6.3.0.02,6]undeca-1(8),10-dien-4-one?
(5E)-3-acetyl-5-[(4-methyl-5-oxo-2H-furan-2-yl)oxymethylidene]-9-thia-3-azatricyclo[6.3.0.02,6]undeca-1(8),10-dien-4-one has a molecular weight of 345.38 g/mol, XLogP of 2.08, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-acetyl-5-[(4-methyl-5-oxo-2H-furan-2-yl)oxymethylidene]-9-thia-3-azatricyclo[6.3.0.02,6]undeca-1(8),10-dien-4-one is sourced from PubChem (CID 90069199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).