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

C22H25N3O3S — CID 1025275

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

6-amino-N-(2,4-dimethoxyphenyl)-4-thia-2-azatricyclo[7.6.0.03,7]pentadeca-1,3(7),5,8-tetraene-5-carboxamide (PubChem CID 1025275) has the molecular formula C22H25N3O3S and a molecular weight of 411.53 g/mol. Its IUPAC name is 6-amino-N-(2,4-dimethoxyphenyl)-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-(2,4-dimethoxyphenyl)-4-thia-2-azatricyclo[7.6.0.03,7]pentadeca-1,3(7),5,8-tetraene-5-carboxamide
• PubChem CID: 1025275
• Molecular Formula: C22H25N3O3S
• Molecular Weight: 411.53 g/mol
• Exact Mass: 411.16
• IUPAC Name: 6-amino-N-(2,4-dimethoxyphenyl)-4-thia-2-azatricyclo[7.6.0.03,7]pentadeca-1,3(7),5,8-tetraene-5-carboxamide
• SMILES: COc1ccc(NC(=O)c2sc3nc4c(cc3c2N)CCCCCC4)c(OC)c1
• InChI: InChI=1S/C22H25N3O3S/c1-27-14-9-10-17(18(12-14)28-2)24-21(26)20-19(23)15-11-13-7-5-3-4-6-8-16(13)25-22(15)29-20/h9-12H,3-8,23H2,1-2H3,(H,24,26)
• InChIKey: OKBPZHLYQPJJKP-UHFFFAOYSA-N
• XLogP: 4.81
• TPSA: 86.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	411.53
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 6-amino-N-(2,4-dimethoxyphenyl)-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-(2,4-dimethoxyphenyl)-4-thia-2-azatricyclo[7.6.0.03,7]pentadeca-1,3(7),5,8-tetraene-5-carboxamide (CID 1025275) is 6-amino-N-(2,4-dimethoxyphenyl)-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-(2,4-dimethoxyphenyl)-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-(2,4-dimethoxyphenyl)-4-thia-2-azatricyclo[7.6.0.03,7]pentadeca-1,3(7),5,8-tetraene-5-carboxamide is COc1ccc(NC(=O)c2sc3nc4c(cc3c2N)CCCCCC4)c(OC)c1.

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

The InChIKey is OKBPZHLYQPJJKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O3S/c1-27-14-9-10-17(18(12-14)28-2)24-21(26)20-19(23)15-11-13-7-5-3-4-6-8-16(13)25-22(15)29-20/h9-12H,3-8,23H2,1-2H3,(H,24,26).

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

6-amino-N-(2,4-dimethoxyphenyl)-4-thia-2-azatricyclo[7.6.0.03,7]pentadeca-1,3(7),5,8-tetraene-5-carboxamide has a molecular weight of 411.53 g/mol, XLogP of 4.81, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-N-(2,4-dimethoxyphenyl)-4-thia-2-azatricyclo[7.6.0.03,7]pentadeca-1,3(7),5,8-tetraene-5-carboxamide is sourced from PubChem (CID 1025275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).