4-[2-oxo-2-[(1,3,3-trimethyl-2-oxabicyclo[2.1.1]hexan-4-yl)amino]ethyl]thiophene-2-carboxylic acid

C15H19NO4S — CID 166289815

IUPAC4-[2-oxo-2-[(1,3,3-trimethyl-2-oxabicyclo[2.1.1]hexan-4-yl)amino]ethyl]thiophene-2-carboxylic acid
SMILESCC12CC(NC(=O)Cc3csc(C(=O)O)c3)(C1)C(C)(C)O2
InChIInChI=1S/C15H19NO4S/c1-13(2)15(7-14(3,8-15)20-13)16-11(17)5-9-4-10(12(18)19)21-6-9/h4,6H,5,7-8H2,1-3H3,(H,16,17)(H,18,19)
InChIKeyCDVIMIWSAPWLJD-UHFFFAOYSA-N
MW309.39 g/mol
LogP2.21
Rot. Bonds4

About 4-[2-oxo-2-[(1,3,3-trimethyl-2-oxabicyclo[2.1.1]hexan-4-yl)amino]ethyl]thiophene-2-carboxylic acid

4-[2-oxo-2-[(1,3,3-trimethyl-2-oxabicyclo[2.1.1]hexan-4-yl)amino]ethyl]thiophene-2-carboxylic acid (PubChem CID 166289815) has the molecular formula C15H19NO4S and a molecular weight of 309.39 g/mol. Its IUPAC name is 4-[2-oxo-2-[(1,3,3-trimethyl-2-oxabicyclo[2.1.1]hexan-4-yl)amino]ethyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-[2-oxo-2-[(1,3,3-trimethyl-2-oxabicyclo[2.1.1]hexan-4-yl)amino]ethyl]thiophene-2-carboxylic acid
PubChem CID166289815
Molecular FormulaC15H19NO4S
Molecular Weight309.39 g/mol
Exact Mass309.10
IUPAC Name4-[2-oxo-2-[(1,3,3-trimethyl-2-oxabicyclo[2.1.1]hexan-4-yl)amino]ethyl]thiophene-2-carboxylic acid
SMILESCC12CC(NC(=O)Cc3csc(C(=O)O)c3)(C1)C(C)(C)O2
InChIInChI=1S/C15H19NO4S/c1-13(2)15(7-14(3,8-15)20-13)16-11(17)5-9-4-10(12(18)19)21-6-9/h4,6H,5,7-8H2,1-3H3,(H,16,17)(H,18,19)
InChIKeyCDVIMIWSAPWLJD-UHFFFAOYSA-N
XLogP2.21
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2-oxo-2-[(1,3,3-trimethyl-2-oxabicyclo[2.1.1]hexan-4-yl)amino]ethyl]thiophene-2-carboxylic acid?
The IUPAC name of 4-[2-oxo-2-[(1,3,3-trimethyl-2-oxabicyclo[2.1.1]hexan-4-yl)amino]ethyl]thiophene-2-carboxylic acid (CID 166289815) is 4-[2-oxo-2-[(1,3,3-trimethyl-2-oxabicyclo[2.1.1]hexan-4-yl)amino]ethyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 4-[2-oxo-2-[(1,3,3-trimethyl-2-oxabicyclo[2.1.1]hexan-4-yl)amino]ethyl]thiophene-2-carboxylic acid?
The canonical SMILES for 4-[2-oxo-2-[(1,3,3-trimethyl-2-oxabicyclo[2.1.1]hexan-4-yl)amino]ethyl]thiophene-2-carboxylic acid is CC12CC(NC(=O)Cc3csc(C(=O)O)c3)(C1)C(C)(C)O2.
What is the InChIKey of 4-[2-oxo-2-[(1,3,3-trimethyl-2-oxabicyclo[2.1.1]hexan-4-yl)amino]ethyl]thiophene-2-carboxylic acid?
The InChIKey is CDVIMIWSAPWLJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO4S/c1-13(2)15(7-14(3,8-15)20-13)16-11(17)5-9-4-10(12(18)19)21-6-9/h4,6H,5,7-8H2,1-3H3,(H,16,17)(H,18,19).
What are the key properties of 4-[2-oxo-2-[(1,3,3-trimethyl-2-oxabicyclo[2.1.1]hexan-4-yl)amino]ethyl]thiophene-2-carboxylic acid?
4-[2-oxo-2-[(1,3,3-trimethyl-2-oxabicyclo[2.1.1]hexan-4-yl)amino]ethyl]thiophene-2-carboxylic acid has a molecular weight of 309.39 g/mol, XLogP of 2.21, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-oxo-2-[(1,3,3-trimethyl-2-oxabicyclo[2.1.1]hexan-4-yl)amino]ethyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 166289815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).