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

C15H13NO4S — CID 123757013

IUPAC5-[(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
SMILESCC1=CC(OC=C2C(=O)NC3c4ccsc4CC23)OC1=O
InChIInChI=1S/C15H13NO4S/c1-7-4-12(20-15(7)18)19-6-10-9-5-11-8(2-3-21-11)13(9)16-14(10)17/h2-4,6,9,12-13H,5H2,1H3,(H,16,17)
InChIKeyLRHCZBXSSWJABM-UHFFFAOYSA-N
MW303.34 g/mol
LogP1.82
Rot. Bonds2

About 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

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 123757013) has the molecular formula C15H13NO4S and a molecular weight of 303.34 g/mol. Its IUPAC name is 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 Name5-[(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 CID123757013
Molecular FormulaC15H13NO4S
Molecular Weight303.34 g/mol
Exact Mass303.06
IUPAC Name5-[(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
SMILESCC1=CC(OC=C2C(=O)NC3c4ccsc4CC23)OC1=O
InChIInChI=1S/C15H13NO4S/c1-7-4-12(20-15(7)18)19-6-10-9-5-11-8(2-3-21-11)13(9)16-14(10)17/h2-4,6,9,12-13H,5H2,1H3,(H,16,17)
InChIKeyLRHCZBXSSWJABM-UHFFFAOYSA-N
XLogP1.82
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.34
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Related Compounds

(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
(5E)-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 90069200
tert-butyl (2S,5E,6R)-5-[[(1S)-1-(2-methylprop-2-enoyloxy)ethoxy]methylidene]-4-oxo-9-thia-3-azatricyclo[6.3.0.02,6]undeca-1(8),10-diene-3-carboxylate
CID 90069201
tert-butyl (2S,5E,6R)-5-[[(2S)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-4-oxo-9-thia-3-azatricyclo[6.3.0.02,6]undeca-1(8),10-diene-3-carboxylate
CID 90069205
(2S,5E,6R)-5-[[(2S)-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 90069206
tert-butyl (2S,5E,6R)-5-[[(2R)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-4-oxo-9-thia-3-azatricyclo[6.3.0.02,6]undeca-1(8),10-diene-3-carboxylate
CID 90069210
(2S,5E,6R)-5-[[(2R)-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 90069211
tert-butyl (2S,5E)-5-[(4-methyl-5-oxo-2H-furan-2-yl)oxymethylidene]-4-oxo-9-thia-3-azatricyclo[6.3.0.02,6]undeca-1(8),10-diene-3-carboxylate
CID 90069213
tert-butyl (5E)-5-[(3,4-dimethyl-5-oxo-2H-furan-2-yl)oxymethylidene]-4-oxo-9-thia-3-azatricyclo[6.3.0.02,6]undeca-1(8),10-diene-3-carboxylate
CID 90069226
tert-butyl (5E)-5-[[(2S)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-4-oxo-9-thia-3-azatricyclo[6.3.0.02,6]undeca-1(8),10-diene-3-carboxylate
CID 121400319
tert-butyl 5-[(4-methyl-5-oxo-2H-furan-2-yl)oxymethylidene]-4-oxo-9-thia-3-azatricyclo[6.3.0.02,6]undeca-1(8),10-diene-3-carboxylate
CID 123802614
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 123858808

Frequently Asked Questions

What is the IUPAC name of 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 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 123757013) is 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 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 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 CC1=CC(OC=C2C(=O)NC3c4ccsc4CC23)OC1=O.
What is the InChIKey of 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 LRHCZBXSSWJABM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO4S/c1-7-4-12(20-15(7)18)19-6-10-9-5-11-8(2-3-21-11)13(9)16-14(10)17/h2-4,6,9,12-13H,5H2,1H3,(H,16,17).
What are the key properties of 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?
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 303.34 g/mol, XLogP of 1.82, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 123757013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).