2-(2-methoxyethoxy)-1-[(2R)-2-(thiophen-2-ylmethyl)azepan-1-yl]ethanone

C16H25NO3S — CID 97062938

IUPAC2-(2-methoxyethoxy)-1-[(2R)-2-(thiophen-2-ylmethyl)azepan-1-yl]ethanone
SMILESCOCCOCC(=O)N1CCCCC[C@@H]1Cc1cccs1
InChIInChI=1S/C16H25NO3S/c1-19-9-10-20-13-16(18)17-8-4-2-3-6-14(17)12-15-7-5-11-21-15/h5,7,11,14H,2-4,6,8-10,12-13H2,1H3/t14-/m1/s1
InChIKeyVTSDMRUXUBGADQ-CQSZACIVSA-N
MW311.45 g/mol
LogP2.72
Rot. Bonds7

About 2-(2-methoxyethoxy)-1-[(2R)-2-(thiophen-2-ylmethyl)azepan-1-yl]ethanone

2-(2-methoxyethoxy)-1-[(2R)-2-(thiophen-2-ylmethyl)azepan-1-yl]ethanone (PubChem CID 97062938) has the molecular formula C16H25NO3S and a molecular weight of 311.45 g/mol. Its IUPAC name is 2-(2-methoxyethoxy)-1-[(2R)-2-(thiophen-2-ylmethyl)azepan-1-yl]ethanone.

Molecular Properties

Compound Name2-(2-methoxyethoxy)-1-[(2R)-2-(thiophen-2-ylmethyl)azepan-1-yl]ethanone
PubChem CID97062938
Molecular FormulaC16H25NO3S
Molecular Weight311.45 g/mol
Exact Mass311.16
IUPAC Name2-(2-methoxyethoxy)-1-[(2R)-2-(thiophen-2-ylmethyl)azepan-1-yl]ethanone
SMILESCOCCOCC(=O)N1CCCCC[C@@H]1Cc1cccs1
InChIInChI=1S/C16H25NO3S/c1-19-9-10-20-13-16(18)17-8-4-2-3-6-14(17)12-15-7-5-11-21-15/h5,7,11,14H,2-4,6,8-10,12-13H2,1H3/t14-/m1/s1
InChIKeyVTSDMRUXUBGADQ-CQSZACIVSA-N
XLogP2.72
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.45
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(2-methoxyethoxy)-1-[(2R)-2-(thiophen-2-ylmethyl)azepan-1-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-methoxy-N-methyl-N-(1-thiophen-2-ylethyl)acetamide
CID 51074235
N-[(S)-1-methyl-2-(2-thienyl)ethyl]ethoxyacetamide
CID 51894986
(4aS,9aS)-4-propan-2-yl-7-(thiophen-2-ylmethyl)-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one
CID 134809889
N-methyl-N-(1-thiophen-2-ylethyl)-2-(2,2,2-trifluoroethoxy)acetamide
CID 86990441
2-ethoxy-N-(1-(thiophen-2-yl)propan-2-yl)acetamide
CID 45554894
Ethyl 2-(ethoxycarbonyl-(1-(thiophen-2-yl)butan-2-yl)amino)acetate
CID 58293770
Ethane;ethyl 2-[ethoxycarbonyl(1-thiophen-2-ylbutan-2-yl)amino]acetate
CID 143786390
[2-oxo-2-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]ethyl] acetate
CID 9390510
[2-oxo-2-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]ethyl] acetate
CID 9390518
4-(2-Thiophen-2-ylethyl)morpholine-3,5-dione
CID 13455298
[2-Oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl] acetate
CID 16321113
N-(2-methoxyethyl)-N-[1-(2-thiophen-2-ylethyl)piperidin-4-yl]acetamide
CID 24732055

Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxyethoxy)-1-[(2R)-2-(thiophen-2-ylmethyl)azepan-1-yl]ethanone?
The IUPAC name of 2-(2-methoxyethoxy)-1-[(2R)-2-(thiophen-2-ylmethyl)azepan-1-yl]ethanone (CID 97062938) is 2-(2-methoxyethoxy)-1-[(2R)-2-(thiophen-2-ylmethyl)azepan-1-yl]ethanone.
What is the SMILES notation for 2-(2-methoxyethoxy)-1-[(2R)-2-(thiophen-2-ylmethyl)azepan-1-yl]ethanone?
The canonical SMILES for 2-(2-methoxyethoxy)-1-[(2R)-2-(thiophen-2-ylmethyl)azepan-1-yl]ethanone is COCCOCC(=O)N1CCCCC[C@@H]1Cc1cccs1.
What is the InChIKey of 2-(2-methoxyethoxy)-1-[(2R)-2-(thiophen-2-ylmethyl)azepan-1-yl]ethanone?
The InChIKey is VTSDMRUXUBGADQ-CQSZACIVSA-N. The full InChI is InChI=1S/C16H25NO3S/c1-19-9-10-20-13-16(18)17-8-4-2-3-6-14(17)12-15-7-5-11-21-15/h5,7,11,14H,2-4,6,8-10,12-13H2,1H3/t14-/m1/s1.
What are the key properties of 2-(2-methoxyethoxy)-1-[(2R)-2-(thiophen-2-ylmethyl)azepan-1-yl]ethanone?
2-(2-methoxyethoxy)-1-[(2R)-2-(thiophen-2-ylmethyl)azepan-1-yl]ethanone has a molecular weight of 311.45 g/mol, XLogP of 2.72, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxyethoxy)-1-[(2R)-2-(thiophen-2-ylmethyl)azepan-1-yl]ethanone is sourced from PubChem (CID 97062938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).