1-(azepan-1-yl)-2-thiophen-2-ylethane-1,2-dione

C12H15NO2S — CID 82116951

IUPAC1-(azepan-1-yl)-2-thiophen-2-ylethane-1,2-dione
SMILESO=C(C(=O)N1CCCCCC1)c1cccs1
InChIInChI=1S/C12H15NO2S/c14-11(10-6-5-9-16-10)12(15)13-7-3-1-2-4-8-13/h5-6,9H,1-4,7-8H2
InChIKeyANOOKXKKJJNUTR-UHFFFAOYSA-N
MW237.32 g/mol
LogP2.33
Rot. Bonds2

About 1-(azepan-1-yl)-2-thiophen-2-ylethane-1,2-dione

1-(azepan-1-yl)-2-thiophen-2-ylethane-1,2-dione (PubChem CID 82116951) has the molecular formula C12H15NO2S and a molecular weight of 237.32 g/mol. Its IUPAC name is 1-(azepan-1-yl)-2-thiophen-2-ylethane-1,2-dione.

Molecular Properties

Compound Name1-(azepan-1-yl)-2-thiophen-2-ylethane-1,2-dione
PubChem CID82116951
Molecular FormulaC12H15NO2S
Molecular Weight237.32 g/mol
Exact Mass237.08
IUPAC Name1-(azepan-1-yl)-2-thiophen-2-ylethane-1,2-dione
SMILESO=C(C(=O)N1CCCCCC1)c1cccs1
InChIInChI=1S/C12H15NO2S/c14-11(10-6-5-9-16-10)12(15)13-7-3-1-2-4-8-13/h5-6,9H,1-4,7-8H2
InChIKeyANOOKXKKJJNUTR-UHFFFAOYSA-N
XLogP2.33
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.32
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(5-bromothiophen-2-yl)-2-piperidin-1-ylethane-1,2-dione
CID 82124728
piperidin-1-yl-[1-(thiophene-2-carbonyl)azetidin-3-yl]methanone
CID 90510983
N-(3-oxo-3-piperidin-1-yl-1-thiophen-2-ylprop-1-en-2-yl)thiophene-2-carboxamide
CID 2909276
1-pyrrol-1-yl-2-thiophen-2-ylethane-1,2-dione
CID 174641715
(2-oxo-2-piperidin-1-ylethyl) thiophene-2-carboxylate
CID 2356154
1-[4-(2-oxo-1,3-oxazolidin-3-yl)piperidin-1-yl]-2-thiophen-2-ylethane-1,2-dione
CID 3766535
N-[2-oxo-2-[4-(piperidine-1-carbonyl)piperazin-1-yl]ethyl]thiophene-2-carboxamide
CID 18153023
(3R)-1-(thiophene-2-carbonyl)piperidine-3-carboxylic acid
CID 858666
N-[(2R)-1-oxo-1-piperidin-1-ylpropan-2-yl]thiophene-2-carboxamide
CID 1263443
N-[4-(piperidine-1-carbonyl)phenyl]thiophene-2-carboxamide
CID 761867
piperidin-1-yl-(4-thiophen-2-ylthiophen-2-yl)methanone
CID 71690080
1-(azepan-1-yl)-2-pyridin-4-ylethane-1,2-dione
CID 101170129

Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-2-thiophen-2-ylethane-1,2-dione?
The IUPAC name of 1-(azepan-1-yl)-2-thiophen-2-ylethane-1,2-dione (CID 82116951) is 1-(azepan-1-yl)-2-thiophen-2-ylethane-1,2-dione.
What is the SMILES notation for 1-(azepan-1-yl)-2-thiophen-2-ylethane-1,2-dione?
The canonical SMILES for 1-(azepan-1-yl)-2-thiophen-2-ylethane-1,2-dione is O=C(C(=O)N1CCCCCC1)c1cccs1.
What is the InChIKey of 1-(azepan-1-yl)-2-thiophen-2-ylethane-1,2-dione?
The InChIKey is ANOOKXKKJJNUTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO2S/c14-11(10-6-5-9-16-10)12(15)13-7-3-1-2-4-8-13/h5-6,9H,1-4,7-8H2.
What are the key properties of 1-(azepan-1-yl)-2-thiophen-2-ylethane-1,2-dione?
1-(azepan-1-yl)-2-thiophen-2-ylethane-1,2-dione has a molecular weight of 237.32 g/mol, XLogP of 2.33, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-yl)-2-thiophen-2-ylethane-1,2-dione is sourced from PubChem (CID 82116951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).