5-[(4aS,8aS)-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxaline-1-carbonyl]thiophene-2-carboxylic acid

C14H16N2O4S — CID 125120150

IUPAC5-[(4aS,8aS)-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxaline-1-carbonyl]thiophene-2-carboxylic acid
SMILESO=C1CN(C(=O)c2ccc(C(=O)O)s2)[C@H]2CCCC[C@@H]2N1
InChIInChI=1S/C14H16N2O4S/c17-12-7-16(9-4-2-1-3-8(9)15-12)13(18)10-5-6-11(21-10)14(19)20/h5-6,8-9H,1-4,7H2,(H,15,17)(H,19,20)/t8-,9-/m0/s1
InChIKeyKSJIPGAEJOUZBM-IUCAKERBSA-N
MW308.36 g/mol
LogP1.33
Rot. Bonds2

About 5-[(4aS,8aS)-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxaline-1-carbonyl]thiophene-2-carboxylic acid

5-[(4aS,8aS)-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxaline-1-carbonyl]thiophene-2-carboxylic acid (PubChem CID 125120150) has the molecular formula C14H16N2O4S and a molecular weight of 308.36 g/mol. Its IUPAC name is 5-[(4aS,8aS)-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxaline-1-carbonyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[(4aS,8aS)-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxaline-1-carbonyl]thiophene-2-carboxylic acid
PubChem CID125120150
Molecular FormulaC14H16N2O4S
Molecular Weight308.36 g/mol
Exact Mass308.08
IUPAC Name5-[(4aS,8aS)-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxaline-1-carbonyl]thiophene-2-carboxylic acid
SMILESO=C1CN(C(=O)c2ccc(C(=O)O)s2)[C@H]2CCCC[C@@H]2N1
InChIInChI=1S/C14H16N2O4S/c17-12-7-16(9-4-2-1-3-8(9)15-12)13(18)10-5-6-11(21-10)14(19)20/h5-6,8-9H,1-4,7H2,(H,15,17)(H,19,20)/t8-,9-/m0/s1
InChIKeyKSJIPGAEJOUZBM-IUCAKERBSA-N
XLogP1.33
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.36
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[(4aS,8aS)-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxaline-1-carbonyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[(4aS,8aS)-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxaline-1-carbonyl]thiophene-2-carboxylic acid (CID 125120150) is 5-[(4aS,8aS)-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxaline-1-carbonyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[(4aS,8aS)-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxaline-1-carbonyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[(4aS,8aS)-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxaline-1-carbonyl]thiophene-2-carboxylic acid is O=C1CN(C(=O)c2ccc(C(=O)O)s2)[C@H]2CCCC[C@@H]2N1.
What is the InChIKey of 5-[(4aS,8aS)-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxaline-1-carbonyl]thiophene-2-carboxylic acid?
The InChIKey is KSJIPGAEJOUZBM-IUCAKERBSA-N. The full InChI is InChI=1S/C14H16N2O4S/c17-12-7-16(9-4-2-1-3-8(9)15-12)13(18)10-5-6-11(21-10)14(19)20/h5-6,8-9H,1-4,7H2,(H,15,17)(H,19,20)/t8-,9-/m0/s1.
What are the key properties of 5-[(4aS,8aS)-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxaline-1-carbonyl]thiophene-2-carboxylic acid?
5-[(4aS,8aS)-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxaline-1-carbonyl]thiophene-2-carboxylic acid has a molecular weight of 308.36 g/mol, XLogP of 1.33, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4aS,8aS)-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxaline-1-carbonyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 125120150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).