2-[5-(6-ethyl-3-pyridinyl)-3-(2-methylphenyl)-13-thia-3,4,11-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-12-yl]-N,N-dimethylacetamide

C27H29N5OS — CID 58256682

About 2-[5-(6-ethyl-3-pyridinyl)-3-(2-methylphenyl)-13-thia-3,4,11-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-12-yl]-N,N-dimethylacetamide

2-[5-(6-ethyl-3-pyridinyl)-3-(2-methylphenyl)-13-thia-3,4,11-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-12-yl]-N,N-dimethylacetamide (PubChem CID 58256682) has the molecular formula C27H29N5OS and a molecular weight of 471.63 g/mol. Its IUPAC name is 2-[5-(6-ethyl-3-pyridinyl)-3-(2-methylphenyl)-13-thia-3,4,11-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-12-yl]-N,N-dimethylacetamide.

Molecular Properties

• Compound Name: 2-[5-(6-ethyl-3-pyridinyl)-3-(2-methylphenyl)-13-thia-3,4,11-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-12-yl]-N,N-dimethylacetamide
• PubChem CID: 58256682
• Molecular Formula: C27H29N5OS
• Molecular Weight: 471.63 g/mol
• Exact Mass: 471.21
• IUPAC Name: 2-[5-(6-ethyl-3-pyridinyl)-3-(2-methylphenyl)-13-thia-3,4,11-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-12-yl]-N,N-dimethylacetamide
• SMILES: CCc1ccc(-c2nn(-c3ccccc3C)c3c2CCCc2nc(CC(=O)N(C)C)sc2-3)cn1
• InChI: InChI=1S/C27H29N5OS/c1-5-19-14-13-18(16-28-19)25-20-10-8-11-21-27(34-23(29-21)15-24(33)31(3)4)26(20)32(30-25)22-12-7-6-9-17(22)2/h6-7,9,12-14,16H,5,8,10-11,15H2,1-4H3
• InChIKey: IEVJWNPECASXCE-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 63.91 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.63
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[5-(6-ethyl-3-pyridinyl)-3-(2-methylphenyl)-13-thia-3,4,11-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-12-yl]-N,N-dimethylacetamide?

The IUPAC name of 2-[5-(6-ethyl-3-pyridinyl)-3-(2-methylphenyl)-13-thia-3,4,11-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-12-yl]-N,N-dimethylacetamide (CID 58256682) is 2-[5-(6-ethyl-3-pyridinyl)-3-(2-methylphenyl)-13-thia-3,4,11-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-12-yl]-N,N-dimethylacetamide.

What is the SMILES notation for 2-[5-(6-ethyl-3-pyridinyl)-3-(2-methylphenyl)-13-thia-3,4,11-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-12-yl]-N,N-dimethylacetamide?

The canonical SMILES for 2-[5-(6-ethyl-3-pyridinyl)-3-(2-methylphenyl)-13-thia-3,4,11-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-12-yl]-N,N-dimethylacetamide is CCc1ccc(-c2nn(-c3ccccc3C)c3c2CCCc2nc(CC(=O)N(C)C)sc2-3)cn1.

What is the InChIKey of 2-[5-(6-ethyl-3-pyridinyl)-3-(2-methylphenyl)-13-thia-3,4,11-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-12-yl]-N,N-dimethylacetamide?

The InChIKey is IEVJWNPECASXCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5OS/c1-5-19-14-13-18(16-28-19)25-20-10-8-11-21-27(34-23(29-21)15-24(33)31(3)4)26(20)32(30-25)22-12-7-6-9-17(22)2/h6-7,9,12-14,16H,5,8,10-11,15H2,1-4H3.

What are the key properties of 2-[5-(6-ethyl-3-pyridinyl)-3-(2-methylphenyl)-13-thia-3,4,11-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-12-yl]-N,N-dimethylacetamide?

2-[5-(6-ethyl-3-pyridinyl)-3-(2-methylphenyl)-13-thia-3,4,11-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-12-yl]-N,N-dimethylacetamide has a molecular weight of 471.63 g/mol, XLogP of 5.05, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-(6-ethyl-3-pyridinyl)-3-(2-methylphenyl)-13-thia-3,4,11-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-12-yl]-N,N-dimethylacetamide is sourced from PubChem (CID 58256682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).