6-amino-N-(2-ethylphenyl)-4-thia-2-azatricyclo[7.6.0.03,7]pentadeca-1,3(7),5,8-tetraene-5-carboxamide

C22H25N3OS — CID 171133147

About 6-amino-N-(2-ethylphenyl)-4-thia-2-azatricyclo[7.6.0.03,7]pentadeca-1,3(7),5,8-tetraene-5-carboxamide

6-amino-N-(2-ethylphenyl)-4-thia-2-azatricyclo[7.6.0.03,7]pentadeca-1,3(7),5,8-tetraene-5-carboxamide (PubChem CID 171133147) has the molecular formula C22H25N3OS and a molecular weight of 379.53 g/mol. Its IUPAC name is 6-amino-N-(2-ethylphenyl)-4-thia-2-azatricyclo[7.6.0.03,7]pentadeca-1,3(7),5,8-tetraene-5-carboxamide.

Molecular Properties

• Compound Name: 6-amino-N-(2-ethylphenyl)-4-thia-2-azatricyclo[7.6.0.03,7]pentadeca-1,3(7),5,8-tetraene-5-carboxamide
• PubChem CID: 171133147
• Molecular Formula: C22H25N3OS
• Molecular Weight: 379.53 g/mol
• Exact Mass: 379.17
• IUPAC Name: 6-amino-N-(2-ethylphenyl)-4-thia-2-azatricyclo[7.6.0.03,7]pentadeca-1,3(7),5,8-tetraene-5-carboxamide
• SMILES: CCc1ccccc1NC(=O)c1sc2nc3c(cc2c1N)CCCCCC3
• InChI: InChI=1S/C22H25N3OS/c1-2-14-9-7-8-12-17(14)24-21(26)20-19(23)16-13-15-10-5-3-4-6-11-18(15)25-22(16)27-20/h7-9,12-13H,2-6,10-11,23H2,1H3,(H,24,26)
• InChIKey: JZDBEZCRVXOBBD-UHFFFAOYSA-N
• XLogP: 5.35
• TPSA: 68.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	379.53
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 6-amino-N-(2-ethylphenyl)-4-thia-2-azatricyclo[7.6.0.03,7]pentadeca-1,3(7),5,8-tetraene-5-carboxamide?

The IUPAC name of 6-amino-N-(2-ethylphenyl)-4-thia-2-azatricyclo[7.6.0.03,7]pentadeca-1,3(7),5,8-tetraene-5-carboxamide (CID 171133147) is 6-amino-N-(2-ethylphenyl)-4-thia-2-azatricyclo[7.6.0.03,7]pentadeca-1,3(7),5,8-tetraene-5-carboxamide.

What is the SMILES notation for 6-amino-N-(2-ethylphenyl)-4-thia-2-azatricyclo[7.6.0.03,7]pentadeca-1,3(7),5,8-tetraene-5-carboxamide?

The canonical SMILES for 6-amino-N-(2-ethylphenyl)-4-thia-2-azatricyclo[7.6.0.03,7]pentadeca-1,3(7),5,8-tetraene-5-carboxamide is CCc1ccccc1NC(=O)c1sc2nc3c(cc2c1N)CCCCCC3.

What is the InChIKey of 6-amino-N-(2-ethylphenyl)-4-thia-2-azatricyclo[7.6.0.03,7]pentadeca-1,3(7),5,8-tetraene-5-carboxamide?

The InChIKey is JZDBEZCRVXOBBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3OS/c1-2-14-9-7-8-12-17(14)24-21(26)20-19(23)16-13-15-10-5-3-4-6-11-18(15)25-22(16)27-20/h7-9,12-13H,2-6,10-11,23H2,1H3,(H,24,26).

What are the key properties of 6-amino-N-(2-ethylphenyl)-4-thia-2-azatricyclo[7.6.0.03,7]pentadeca-1,3(7),5,8-tetraene-5-carboxamide?

6-amino-N-(2-ethylphenyl)-4-thia-2-azatricyclo[7.6.0.03,7]pentadeca-1,3(7),5,8-tetraene-5-carboxamide has a molecular weight of 379.53 g/mol, XLogP of 5.35, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-N-(2-ethylphenyl)-4-thia-2-azatricyclo[7.6.0.03,7]pentadeca-1,3(7),5,8-tetraene-5-carboxamide is sourced from PubChem (CID 171133147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).