1-(3-amino-2-bicyclo[2.2.1]heptanyl)-2-thiophen-2-ylethanone

C13H17NOS — CID 116580716

IUPAC1-(3-amino-2-bicyclo[2.2.1]heptanyl)-2-thiophen-2-ylethanone
SMILESNC1C2CCC(C2)C1C(=O)Cc1cccs1
InChIInChI=1S/C13H17NOS/c14-13-9-4-3-8(6-9)12(13)11(15)7-10-2-1-5-16-10/h1-2,5,8-9,12-13H,3-4,6-7,14H2
InChIKeyKSKJQFYZNMRIMK-UHFFFAOYSA-N
MW235.35 g/mol
LogP2.23
Rot. Bonds3

About 1-(3-amino-2-bicyclo[2.2.1]heptanyl)-2-thiophen-2-ylethanone

1-(3-amino-2-bicyclo[2.2.1]heptanyl)-2-thiophen-2-ylethanone (PubChem CID 116580716) has the molecular formula C13H17NOS and a molecular weight of 235.35 g/mol. Its IUPAC name is 1-(3-amino-2-bicyclo[2.2.1]heptanyl)-2-thiophen-2-ylethanone.

Molecular Properties

Compound Name1-(3-amino-2-bicyclo[2.2.1]heptanyl)-2-thiophen-2-ylethanone
PubChem CID116580716
Molecular FormulaC13H17NOS
Molecular Weight235.35 g/mol
Exact Mass235.10
IUPAC Name1-(3-amino-2-bicyclo[2.2.1]heptanyl)-2-thiophen-2-ylethanone
SMILESNC1C2CCC(C2)C1C(=O)Cc1cccs1
InChIInChI=1S/C13H17NOS/c14-13-9-4-3-8(6-9)12(13)11(15)7-10-2-1-5-16-10/h1-2,5,8-9,12-13H,3-4,6-7,14H2
InChIKeyKSKJQFYZNMRIMK-UHFFFAOYSA-N
XLogP2.23
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.35
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-amino-N-(2-methyl-3-thiophen-2-ylpropyl)bicyclo[2.2.1]heptane-2-carboxamide
CID 119804174
1-cyclohexyl-2-thiophen-2-ylethanone
CID 61056881
9-amino-N,N-bis(thiophen-2-ylmethyl)bicyclo[3.3.1]nonane-3-carboxamide;hydrochloride
CID 120983874
1-[(2S,6R)-4-azatricyclo[5.2.2.02,6]undecan-4-yl]-2-thiophen-2-ylethanone
CID 56866059
1-(2,2,3,3-tetramethylcyclopropyl)-2-thiophen-2-ylethanone
CID 66476524
3-amino-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)bicyclo[2.2.1]heptane-2-carboxamide;dihydrochloride
CID 119831481
1-(2-methyloxolan-3-yl)-2-thiophen-2-ylethanone
CID 79758315
4-amino-N-(oxolan-2-ylmethyl)-N-(thiophen-2-ylmethyl)cyclopent-2-ene-1-carboxamide
CID 79208816
3-amino-3-methyl-1-thiophen-2-ylbutan-2-one
CID 57051031
N-[(4-aminophenyl)methyl]-N-cyclopropyl-2-thiophen-2-ylacetamide
CID 43460540
N-(2-aminocyclopentyl)-2-thiophen-2-ylacetamide
CID 63251271
1-(2-methylpyrrolidin-3-yl)-2-thiophen-2-ylethanone
CID 116592024

Frequently Asked Questions

What is the IUPAC name of 1-(3-amino-2-bicyclo[2.2.1]heptanyl)-2-thiophen-2-ylethanone?
The IUPAC name of 1-(3-amino-2-bicyclo[2.2.1]heptanyl)-2-thiophen-2-ylethanone (CID 116580716) is 1-(3-amino-2-bicyclo[2.2.1]heptanyl)-2-thiophen-2-ylethanone.
What is the SMILES notation for 1-(3-amino-2-bicyclo[2.2.1]heptanyl)-2-thiophen-2-ylethanone?
The canonical SMILES for 1-(3-amino-2-bicyclo[2.2.1]heptanyl)-2-thiophen-2-ylethanone is NC1C2CCC(C2)C1C(=O)Cc1cccs1.
What is the InChIKey of 1-(3-amino-2-bicyclo[2.2.1]heptanyl)-2-thiophen-2-ylethanone?
The InChIKey is KSKJQFYZNMRIMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NOS/c14-13-9-4-3-8(6-9)12(13)11(15)7-10-2-1-5-16-10/h1-2,5,8-9,12-13H,3-4,6-7,14H2.
What are the key properties of 1-(3-amino-2-bicyclo[2.2.1]heptanyl)-2-thiophen-2-ylethanone?
1-(3-amino-2-bicyclo[2.2.1]heptanyl)-2-thiophen-2-ylethanone has a molecular weight of 235.35 g/mol, XLogP of 2.23, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-amino-2-bicyclo[2.2.1]heptanyl)-2-thiophen-2-ylethanone is sourced from PubChem (CID 116580716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).