N-(3-cyano-4,5-dimethylthiophen-2-yl)-4-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzamide

C23H19N3O3S — CID 23351902

IUPACN-(3-cyano-4,5-dimethylthiophen-2-yl)-4-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzamide
SMILESCc1sc(NC(=O)c2ccc(N3C(=O)[C@@H]4[C@H](C3=O)[C@@H]3C=C[C@@H]4C3)cc2)c(C#N)c1C
InChIInChI=1S/C23H19N3O3S/c1-11-12(2)30-21(17(11)10-24)25-20(27)13-5-7-16(8-6-13)26-22(28)18-14-3-4-15(9-14)19(18)23(26)29/h3-8,14-15,18-19H,9H2,1-2H3,(H,25,27)/t14-,15-,18-,19+/m1/s1
InChIKeyDCMWGPSXOROPMD-RGCFKVTRSA-N
MW417.49 g/mol
LogP3.80
Rot. Bonds3

About N-(3-cyano-4,5-dimethylthiophen-2-yl)-4-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzamide

N-(3-cyano-4,5-dimethylthiophen-2-yl)-4-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzamide (PubChem CID 23351902) has the molecular formula C23H19N3O3S and a molecular weight of 417.49 g/mol. Its IUPAC name is N-(3-cyano-4,5-dimethylthiophen-2-yl)-4-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzamide.

Molecular Properties

Compound NameN-(3-cyano-4,5-dimethylthiophen-2-yl)-4-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzamide
PubChem CID23351902
Molecular FormulaC23H19N3O3S
Molecular Weight417.49 g/mol
Exact Mass417.11
IUPAC NameN-(3-cyano-4,5-dimethylthiophen-2-yl)-4-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzamide
SMILESCc1sc(NC(=O)c2ccc(N3C(=O)[C@@H]4[C@H](C3=O)[C@@H]3C=C[C@@H]4C3)cc2)c(C#N)c1C
InChIInChI=1S/C23H19N3O3S/c1-11-12(2)30-21(17(11)10-24)25-20(27)13-5-7-16(8-6-13)26-22(28)18-14-3-4-15(9-14)19(18)23(26)29/h3-8,14-15,18-19H,9H2,1-2H3,(H,25,27)/t14-,15-,18-,19+/m1/s1
InChIKeyDCMWGPSXOROPMD-RGCFKVTRSA-N
XLogP3.80
TPSA90.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.49
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-(3-cyano-4,5-dimethylthiophen-2-yl)-4-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzamide 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

N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)benzamide
CID 3137737
4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide
CID 19133871
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
4-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-[4-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl]benzamide
CID 124775313
4-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-[4-[(1R,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl]benzamide
CID 98119155
N-(2,3-dimethylphenyl)-4-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzamide
CID 21176059
N-(2,6-dimethylphenyl)-4-[(1S,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzamide
CID 7409758
4-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-methylbenzamide
CID 98272705
4-(bromomethyl)-N-(3-cyano-4,5-dimethylthiophen-2-yl)benzamide
CID 102850904
4-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-[4-(4-methylphenoxy)phenyl]benzamide
CID 98234441
4-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-[4-(4-methylphenoxy)phenyl]benzamide
CID 98258745
3-[(3-cyano-4,5-dimethylthiophen-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 2862901

Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-4,5-dimethylthiophen-2-yl)-4-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzamide?
The IUPAC name of N-(3-cyano-4,5-dimethylthiophen-2-yl)-4-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzamide (CID 23351902) is N-(3-cyano-4,5-dimethylthiophen-2-yl)-4-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzamide.
What is the SMILES notation for N-(3-cyano-4,5-dimethylthiophen-2-yl)-4-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzamide?
The canonical SMILES for N-(3-cyano-4,5-dimethylthiophen-2-yl)-4-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzamide is Cc1sc(NC(=O)c2ccc(N3C(=O)[C@@H]4[C@H](C3=O)[C@@H]3C=C[C@@H]4C3)cc2)c(C#N)c1C.
What is the InChIKey of N-(3-cyano-4,5-dimethylthiophen-2-yl)-4-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzamide?
The InChIKey is DCMWGPSXOROPMD-RGCFKVTRSA-N. The full InChI is InChI=1S/C23H19N3O3S/c1-11-12(2)30-21(17(11)10-24)25-20(27)13-5-7-16(8-6-13)26-22(28)18-14-3-4-15(9-14)19(18)23(26)29/h3-8,14-15,18-19H,9H2,1-2H3,(H,25,27)/t14-,15-,18-,19+/m1/s1.
What are the key properties of N-(3-cyano-4,5-dimethylthiophen-2-yl)-4-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzamide?
N-(3-cyano-4,5-dimethylthiophen-2-yl)-4-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzamide has a molecular weight of 417.49 g/mol, XLogP of 3.80, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyano-4,5-dimethylthiophen-2-yl)-4-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzamide is sourced from PubChem (CID 23351902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).