(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

C15H13NO4S — CID 90069206

IUPAC(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
SMILESCC1=C[C@@H](O/C=C2/C(=O)N[C@@H]3c4ccsc4C[C@H]23)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)/b10-6+/t9-,12+,13-/m1/s1
InChIKeyLRHCZBXSSWJABM-BULZTGMQSA-N
MW303.34 g/mol
LogP1.82
Rot. Bonds2

About (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

(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 (PubChem CID 90069206) has the molecular formula C15H13NO4S and a molecular weight of 303.34 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID90069206
Molecular FormulaC15H13NO4S
Molecular Weight303.34 g/mol
Exact Mass303.06
IUPAC Name(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
SMILESCC1=C[C@@H](O/C=C2/C(=O)N[C@@H]3c4ccsc4C[C@H]23)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)/b10-6+/t9-,12+,13-/m1/s1
InChIKeyLRHCZBXSSWJABM-BULZTGMQSA-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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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1=C[C@@H](O/C=C2/C(=O)N[C@@H]3c4ccsc4C[C@H]23)OC1=O.
What is the InChIKey of (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?
The InChIKey is LRHCZBXSSWJABM-BULZTGMQSA-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)/b10-6+/t9-,12+,13-/m1/s1.
What are the key properties of (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?
(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 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 (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 is sourced from PubChem (CID 90069206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).