2-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-N-(1-oxo-4-thiophen-2-ylphthalazin-2-yl)acetamide

C21H19N3O2S — CID 70975752

IUPAC2-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-N-(1-oxo-4-thiophen-2-ylphthalazin-2-yl)acetamide
SMILESO=C(C[C@@H]1C[C@@H]2C=C[C@H]1C2)Nn1nc(-c2cccs2)c2ccccc2c1=O
InChIInChI=1S/C21H19N3O2S/c25-19(12-15-11-13-7-8-14(15)10-13)22-24-21(26)17-5-2-1-4-16(17)20(23-24)18-6-3-9-27-18/h1-9,13-15H,10-12H2,(H,22,25)/t13-,14+,15+/m1/s1
InChIKeyDMWNJMURUZKOOS-ILXRZTDVSA-N
MW377.47 g/mol
LogP3.80
Rot. Bonds4

About 2-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-N-(1-oxo-4-thiophen-2-ylphthalazin-2-yl)acetamide

2-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-N-(1-oxo-4-thiophen-2-ylphthalazin-2-yl)acetamide (PubChem CID 70975752) has the molecular formula C21H19N3O2S and a molecular weight of 377.47 g/mol. Its IUPAC name is 2-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-N-(1-oxo-4-thiophen-2-ylphthalazin-2-yl)acetamide.

Molecular Properties

Compound Name2-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-N-(1-oxo-4-thiophen-2-ylphthalazin-2-yl)acetamide
PubChem CID70975752
Molecular FormulaC21H19N3O2S
Molecular Weight377.47 g/mol
Exact Mass377.12
IUPAC Name2-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-N-(1-oxo-4-thiophen-2-ylphthalazin-2-yl)acetamide
SMILESO=C(C[C@@H]1C[C@@H]2C=C[C@H]1C2)Nn1nc(-c2cccs2)c2ccccc2c1=O
InChIInChI=1S/C21H19N3O2S/c25-19(12-15-11-13-7-8-14(15)10-13)22-24-21(26)17-5-2-1-4-16(17)20(23-24)18-6-3-9-27-18/h1-9,13-15H,10-12H2,(H,22,25)/t13-,14+,15+/m1/s1
InChIKeyDMWNJMURUZKOOS-ILXRZTDVSA-N
XLogP3.80
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.47
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-N-(1-oxo-4-thiophen-2-ylphthalazin-2-yl)acetamide?
The IUPAC name of 2-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-N-(1-oxo-4-thiophen-2-ylphthalazin-2-yl)acetamide (CID 70975752) is 2-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-N-(1-oxo-4-thiophen-2-ylphthalazin-2-yl)acetamide.
What is the SMILES notation for 2-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-N-(1-oxo-4-thiophen-2-ylphthalazin-2-yl)acetamide?
The canonical SMILES for 2-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-N-(1-oxo-4-thiophen-2-ylphthalazin-2-yl)acetamide is O=C(C[C@@H]1C[C@@H]2C=C[C@H]1C2)Nn1nc(-c2cccs2)c2ccccc2c1=O.
What is the InChIKey of 2-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-N-(1-oxo-4-thiophen-2-ylphthalazin-2-yl)acetamide?
The InChIKey is DMWNJMURUZKOOS-ILXRZTDVSA-N. The full InChI is InChI=1S/C21H19N3O2S/c25-19(12-15-11-13-7-8-14(15)10-13)22-24-21(26)17-5-2-1-4-16(17)20(23-24)18-6-3-9-27-18/h1-9,13-15H,10-12H2,(H,22,25)/t13-,14+,15+/m1/s1.
What are the key properties of 2-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-N-(1-oxo-4-thiophen-2-ylphthalazin-2-yl)acetamide?
2-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-N-(1-oxo-4-thiophen-2-ylphthalazin-2-yl)acetamide has a molecular weight of 377.47 g/mol, XLogP of 3.80, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-N-(1-oxo-4-thiophen-2-ylphthalazin-2-yl)acetamide is sourced from PubChem (CID 70975752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).