3-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)-N-(thiophen-2-ylmethyl)propanamide

C18H20N2O3S — CID 53298046

IUPAC3-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)-N-(thiophen-2-ylmethyl)propanamide
SMILESO=C(CCN1C(=O)C2C3C=CC(CC3)C2C1=O)NCc1cccs1
InChIInChI=1S/C18H20N2O3S/c21-14(19-10-13-2-1-9-24-13)7-8-20-17(22)15-11-3-4-12(6-5-11)16(15)18(20)23/h1-4,9,11-12,15-16H,5-8,10H2,(H,19,21)
InChIKeyGZHOBFMEXCEQJX-UHFFFAOYSA-N
MW344.44 g/mol
LogP1.95
Rot. Bonds5

About 3-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)-N-(thiophen-2-ylmethyl)propanamide

3-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)-N-(thiophen-2-ylmethyl)propanamide (PubChem CID 53298046) has the molecular formula C18H20N2O3S and a molecular weight of 344.44 g/mol. Its IUPAC name is 3-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)-N-(thiophen-2-ylmethyl)propanamide.

Molecular Properties

Compound Name3-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)-N-(thiophen-2-ylmethyl)propanamide
PubChem CID53298046
Molecular FormulaC18H20N2O3S
Molecular Weight344.44 g/mol
Exact Mass344.12
IUPAC Name3-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)-N-(thiophen-2-ylmethyl)propanamide
SMILESO=C(CCN1C(=O)C2C3C=CC(CC3)C2C1=O)NCc1cccs1
InChIInChI=1S/C18H20N2O3S/c21-14(19-10-13-2-1-9-24-13)7-8-20-17(22)15-11-3-4-12(6-5-11)16(15)18(20)23/h1-4,9,11-12,15-16H,5-8,10H2,(H,19,21)
InChIKeyGZHOBFMEXCEQJX-UHFFFAOYSA-N
XLogP1.95
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.44
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)-N-(thiophen-2-ylmethyl)propanamide 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

3-(2,6-dimethyl-3-oxo-1,4-benzoxazin-4-yl)-N-(thiophen-2-ylmethyl)propanamide
CID 4695008
2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(thiophen-2-ylmethyl)acetamide
CID 2117280
(1R,2S,3R,4S)-3-(thiophen-2-ylmethylcarbamoyl)bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
CID 11922509
3-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-N-pyridin-2-ylpropanamide
CID 98304556
N-[(4-chlorophenyl)methyl]-3-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]propanamide
CID 98367263
3-methylsulfonyl-N-(thiophen-2-ylmethyl)propanamide
CID 131909908
3-acetamido-N-(thiophen-2-ylmethyl)propanamide
CID 47099194
3-(5-bromo-2-oxo-1-pyridinyl)-N-(thiophen-2-ylmethyl)propanamide
CID 86822713
3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-ethylpropanamide
CID 19133844
2-thiophen-2-yl-N-(thiophen-2-ylmethyl)acetamide
CID 1245174
3-(1,4-dioxo-3H-phthalazin-2-yl)-N-(thiophen-2-ylmethyl)propanamide
CID 32753667
4-(azepan-1-yl)-4-oxo-N-(thiophen-2-ylmethyl)butanamide
CID 3981931

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)-N-(thiophen-2-ylmethyl)propanamide?
The IUPAC name of 3-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)-N-(thiophen-2-ylmethyl)propanamide (CID 53298046) is 3-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)-N-(thiophen-2-ylmethyl)propanamide.
What is the SMILES notation for 3-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)-N-(thiophen-2-ylmethyl)propanamide?
The canonical SMILES for 3-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)-N-(thiophen-2-ylmethyl)propanamide is O=C(CCN1C(=O)C2C3C=CC(CC3)C2C1=O)NCc1cccs1.
What is the InChIKey of 3-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)-N-(thiophen-2-ylmethyl)propanamide?
The InChIKey is GZHOBFMEXCEQJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O3S/c21-14(19-10-13-2-1-9-24-13)7-8-20-17(22)15-11-3-4-12(6-5-11)16(15)18(20)23/h1-4,9,11-12,15-16H,5-8,10H2,(H,19,21).
What are the key properties of 3-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)-N-(thiophen-2-ylmethyl)propanamide?
3-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)-N-(thiophen-2-ylmethyl)propanamide has a molecular weight of 344.44 g/mol, XLogP of 1.95, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)-N-(thiophen-2-ylmethyl)propanamide is sourced from PubChem (CID 53298046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).