5-(6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carbonyl)thiophene-2-carboxylic acid

C13H15NO3S — CID 119186671

IUPAC5-(6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carbonyl)thiophene-2-carboxylic acid
SMILESCC1(C)C2CN(C(=O)c3ccc(C(=O)O)s3)CC21
InChIInChI=1S/C13H15NO3S/c1-13(2)7-5-14(6-8(7)13)11(15)9-3-4-10(18-9)12(16)17/h3-4,7-8H,5-6H2,1-2H3,(H,16,17)
InChIKeySIJVBFIXWLSNDA-UHFFFAOYSA-N
MW265.33 g/mol
LogP2.17
Rot. Bonds2

About 5-(6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carbonyl)thiophene-2-carboxylic acid

5-(6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carbonyl)thiophene-2-carboxylic acid (PubChem CID 119186671) has the molecular formula C13H15NO3S and a molecular weight of 265.33 g/mol. Its IUPAC name is 5-(6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carbonyl)thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-(6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carbonyl)thiophene-2-carboxylic acid
PubChem CID119186671
Molecular FormulaC13H15NO3S
Molecular Weight265.33 g/mol
Exact Mass265.08
IUPAC Name5-(6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carbonyl)thiophene-2-carboxylic acid
SMILESCC1(C)C2CN(C(=O)c3ccc(C(=O)O)s3)CC21
InChIInChI=1S/C13H15NO3S/c1-13(2)7-5-14(6-8(7)13)11(15)9-3-4-10(18-9)12(16)17/h3-4,7-8H,5-6H2,1-2H3,(H,16,17)
InChIKeySIJVBFIXWLSNDA-UHFFFAOYSA-N
XLogP2.17
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.33
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-(Diethylcarbamoyl)thiophene-2-carboxylic acid
CID 43414408
5-[Cyclobutylmethyl(2,2,2-trifluoroethyl)carbamoyl]thiophene-2-carboxylic acid
CID 75472268
5-[Dicyclopropylmethyl(methyl)carbamoyl]thiophene-2-carboxylic acid
CID 75513283
5-[(4S)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl]thiophene-2-carboxylic acid
CID 164636365
(3R,4R)-1-(5-methylthiophene-2-carbonyl)-4-propylpyrrolidine-3-carboxylic acid
CID 164642390
6-methyl-4H,5H,6H,7H-thieno[2,3-c]pyridine-2-carboxylic acid
CID 17842502
5-(Piperidin-1-ylmethyl)thiophene-2-carboxylic acid
CID 20099136
5-[3-(Trifluoromethyl)piperidine-1-carbonyl]thiophene-2-carboxylic acid
CID 60722172
5-[4-(Trifluoromethyl)piperidine-1-carbonyl]thiophene-2-carboxylic acid
CID 65530664
5-[[3-(Trifluoromethyl)piperidin-1-yl]methyl]thiophene-2-carboxylic acid
CID 65536304
5-[[4-(Trifluoromethyl)piperidin-1-yl]methyl]thiophene-2-carboxylic acid
CID 65538034
5-[[3-(Trifluoromethyl)pyrrolidin-1-yl]methyl]thiophene-2-carboxylic acid
CID 114271913

Frequently Asked Questions

What is the IUPAC name of 5-(6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carbonyl)thiophene-2-carboxylic acid?
The IUPAC name of 5-(6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carbonyl)thiophene-2-carboxylic acid (CID 119186671) is 5-(6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carbonyl)thiophene-2-carboxylic acid.
What is the SMILES notation for 5-(6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carbonyl)thiophene-2-carboxylic acid?
The canonical SMILES for 5-(6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carbonyl)thiophene-2-carboxylic acid is CC1(C)C2CN(C(=O)c3ccc(C(=O)O)s3)CC21.
What is the InChIKey of 5-(6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carbonyl)thiophene-2-carboxylic acid?
The InChIKey is SIJVBFIXWLSNDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO3S/c1-13(2)7-5-14(6-8(7)13)11(15)9-3-4-10(18-9)12(16)17/h3-4,7-8H,5-6H2,1-2H3,(H,16,17).
What are the key properties of 5-(6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carbonyl)thiophene-2-carboxylic acid?
5-(6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carbonyl)thiophene-2-carboxylic acid has a molecular weight of 265.33 g/mol, XLogP of 2.17, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carbonyl)thiophene-2-carboxylic acid is sourced from PubChem (CID 119186671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).