(3Z,4aS,8aS)-3-(2-oxo-2-thiophen-2-ylethylidene)-1,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-one

C14H16N2O2S — CID 92754366

IUPAC(3Z,4aS,8aS)-3-(2-oxo-2-thiophen-2-ylethylidene)-1,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-one
SMILESO=C1N[C@H]2CCCC[C@@H]2N/C1=C\C(=O)c1cccs1
InChIInChI=1S/C14H16N2O2S/c17-12(13-6-3-7-19-13)8-11-14(18)16-10-5-2-1-4-9(10)15-11/h3,6-10,15H,1-2,4-5H2,(H,16,18)/b11-8-/t9-,10-/m0/s1
InChIKeyWVBJXHAAPPRMLS-YNMOXFEVSA-N
MW276.36 g/mol
LogP1.85
Rot. Bonds2

About (3Z,4aS,8aS)-3-(2-oxo-2-thiophen-2-ylethylidene)-1,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-one

(3Z,4aS,8aS)-3-(2-oxo-2-thiophen-2-ylethylidene)-1,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-one (PubChem CID 92754366) has the molecular formula C14H16N2O2S and a molecular weight of 276.36 g/mol. Its IUPAC name is (3Z,4aS,8aS)-3-(2-oxo-2-thiophen-2-ylethylidene)-1,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-one.

Molecular Properties

Compound Name(3Z,4aS,8aS)-3-(2-oxo-2-thiophen-2-ylethylidene)-1,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-one
PubChem CID92754366
Molecular FormulaC14H16N2O2S
Molecular Weight276.36 g/mol
Exact Mass276.09
IUPAC Name(3Z,4aS,8aS)-3-(2-oxo-2-thiophen-2-ylethylidene)-1,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-one
SMILESO=C1N[C@H]2CCCC[C@@H]2N/C1=C\C(=O)c1cccs1
InChIInChI=1S/C14H16N2O2S/c17-12(13-6-3-7-19-13)8-11-14(18)16-10-5-2-1-4-9(10)15-11/h3,6-10,15H,1-2,4-5H2,(H,16,18)/b11-8-/t9-,10-/m0/s1
InChIKeyWVBJXHAAPPRMLS-YNMOXFEVSA-N
XLogP1.85
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.36
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (3Z,4aS,8aS)-3-(2-oxo-2-thiophen-2-ylethylidene)-1,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-one with MolForge

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Related Compounds

(2Z)-2-[(3Z,4aR,8aS)-3-phenacylidene-1,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-ylidene]-1-phenylethanone
CID 6478617
2-oxo-2-thiophen-2-ylacetaldehyde
CID 5272214
N-[1-(thiophene-2-carbonyl)pyrrolidin-2-yl]formamide
CID 174675622
2-(6,7-dimethoxy-3,4-dihydro-2H-isoquinolin-1-ylidene)-1-thiophen-2-ylethanone
CID 4903331
azepan-2-yl(thiophen-2-yl)methanone
CID 116582716
[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-thiophen-2-ylmethanone
CID 27126630
(2S)-4-hydroxy-3-(thiophene-2-carbonyl)-2-thiophen-2-yl-1,2-dihydropyrrol-5-one
CID 7236352
N-(2-chlorocyclohexyl)thiophene-2-carboxamide
CID 114301056
(E)-1-thiophen-2-ylbut-2-en-1-one
CID 5385859
[(2S)-pyrrolidin-2-yl]-thiophen-2-ylmethanone
CID 42076584
N-[(R)-cyclopentyl(thiophen-2-yl)methyl]thiophene-2-carboxamide
CID 39032304
(3aS,7aR)-3-[1-[1-(thiophene-2-carbonyl)piperidin-4-yl]piperidin-4-yl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-one
CID 24883080

Frequently Asked Questions

What is the IUPAC name of (3Z,4aS,8aS)-3-(2-oxo-2-thiophen-2-ylethylidene)-1,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-one?
The IUPAC name of (3Z,4aS,8aS)-3-(2-oxo-2-thiophen-2-ylethylidene)-1,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-one (CID 92754366) is (3Z,4aS,8aS)-3-(2-oxo-2-thiophen-2-ylethylidene)-1,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-one.
What is the SMILES notation for (3Z,4aS,8aS)-3-(2-oxo-2-thiophen-2-ylethylidene)-1,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-one?
The canonical SMILES for (3Z,4aS,8aS)-3-(2-oxo-2-thiophen-2-ylethylidene)-1,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-one is O=C1N[C@H]2CCCC[C@@H]2N/C1=C\C(=O)c1cccs1.
What is the InChIKey of (3Z,4aS,8aS)-3-(2-oxo-2-thiophen-2-ylethylidene)-1,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-one?
The InChIKey is WVBJXHAAPPRMLS-YNMOXFEVSA-N. The full InChI is InChI=1S/C14H16N2O2S/c17-12(13-6-3-7-19-13)8-11-14(18)16-10-5-2-1-4-9(10)15-11/h3,6-10,15H,1-2,4-5H2,(H,16,18)/b11-8-/t9-,10-/m0/s1.
What are the key properties of (3Z,4aS,8aS)-3-(2-oxo-2-thiophen-2-ylethylidene)-1,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-one?
(3Z,4aS,8aS)-3-(2-oxo-2-thiophen-2-ylethylidene)-1,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-one has a molecular weight of 276.36 g/mol, XLogP of 1.85, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,4aS,8aS)-3-(2-oxo-2-thiophen-2-ylethylidene)-1,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-one is sourced from PubChem (CID 92754366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).