2-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-4,5-dimethylthiophene-3-carbonitrile

C16H14N2O2S — CID 23351476

IUPAC2-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-4,5-dimethylthiophene-3-carbonitrile
SMILESCc1sc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H]2C=C[C@@H]3C2)c(C#N)c1C
InChIInChI=1S/C16H14N2O2S/c1-7-8(2)21-16(11(7)6-17)18-14(19)12-9-3-4-10(5-9)13(12)15(18)20/h3-4,9-10,12-13H,5H2,1-2H3/t9-,10-,12-,13+/m1/s1
InChIKeyYNJUGKHCEOIJOA-WFFHOREQSA-N
MW298.37 g/mol
LogP2.55
Rot. Bonds1

About 2-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-4,5-dimethylthiophene-3-carbonitrile

2-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-4,5-dimethylthiophene-3-carbonitrile (PubChem CID 23351476) has the molecular formula C16H14N2O2S and a molecular weight of 298.37 g/mol. Its IUPAC name is 2-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-4,5-dimethylthiophene-3-carbonitrile.

Molecular Properties

Compound Name2-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-4,5-dimethylthiophene-3-carbonitrile
PubChem CID23351476
Molecular FormulaC16H14N2O2S
Molecular Weight298.37 g/mol
Exact Mass298.08
IUPAC Name2-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-4,5-dimethylthiophene-3-carbonitrile
SMILESCc1sc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H]2C=C[C@@H]3C2)c(C#N)c1C
InChIInChI=1S/C16H14N2O2S/c1-7-8(2)21-16(11(7)6-17)18-14(19)12-9-3-4-10(5-9)13(12)15(18)20/h3-4,9-10,12-13H,5H2,1-2H3/t9-,10-,12-,13+/m1/s1
InChIKeyYNJUGKHCEOIJOA-WFFHOREQSA-N
XLogP2.55
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.37
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-4,5-dimethylthiophene-3-carbonitrile with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-4,5-dimethylthiophene-3-carbonitrile?
The IUPAC name of 2-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-4,5-dimethylthiophene-3-carbonitrile (CID 23351476) is 2-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-4,5-dimethylthiophene-3-carbonitrile.
What is the SMILES notation for 2-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-4,5-dimethylthiophene-3-carbonitrile?
The canonical SMILES for 2-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-4,5-dimethylthiophene-3-carbonitrile is Cc1sc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H]2C=C[C@@H]3C2)c(C#N)c1C.
What is the InChIKey of 2-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-4,5-dimethylthiophene-3-carbonitrile?
The InChIKey is YNJUGKHCEOIJOA-WFFHOREQSA-N. The full InChI is InChI=1S/C16H14N2O2S/c1-7-8(2)21-16(11(7)6-17)18-14(19)12-9-3-4-10(5-9)13(12)15(18)20/h3-4,9-10,12-13H,5H2,1-2H3/t9-,10-,12-,13+/m1/s1.
What are the key properties of 2-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-4,5-dimethylthiophene-3-carbonitrile?
2-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-4,5-dimethylthiophene-3-carbonitrile has a molecular weight of 298.37 g/mol, XLogP of 2.55, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-4,5-dimethylthiophene-3-carbonitrile is sourced from PubChem (CID 23351476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).