2-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]-N-[3-(2-pyridin-2-ylethynyl)phenyl]acetamide

C25H20N4O2S2 — CID 31404345

About 2-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]-N-[3-(2-pyridin-2-ylethynyl)phenyl]acetamide

2-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]-N-[3-(2-pyridin-2-ylethynyl)phenyl]acetamide (PubChem CID 31404345) has the molecular formula C25H20N4O2S2 and a molecular weight of 472.60 g/mol. Its IUPAC name is 2-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]-N-[3-(2-pyridin-2-ylethynyl)phenyl]acetamide.

Molecular Properties

• Compound Name: 2-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]-N-[3-(2-pyridin-2-ylethynyl)phenyl]acetamide
• PubChem CID: 31404345
• Molecular Formula: C25H20N4O2S2
• Molecular Weight: 472.60 g/mol
• Exact Mass: 472.10
• IUPAC Name: 2-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]-N-[3-(2-pyridin-2-ylethynyl)phenyl]acetamide
• SMILES: O=C(CSCc1nc2sc3c(c2c(=O)[nH]1)CCC3)Nc1cccc(C#Cc2ccccn2)c1
• InChI: InChI=1S/C25H20N4O2S2/c30-22(27-18-7-3-5-16(13-18)10-11-17-6-1-2-12-26-17)15-32-14-21-28-24(31)23-19-8-4-9-20(19)33-25(23)29-21/h1-3,5-7,12-13H,4,8-9,14-15H2,(H,27,30)(H,28,29,31)
• InChIKey: HBUFFURFDQTNKT-UHFFFAOYSA-N
• XLogP: 4.14
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	472.60
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]-N-[3-(2-pyridin-2-ylethynyl)phenyl]acetamide?

The IUPAC name of 2-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]-N-[3-(2-pyridin-2-ylethynyl)phenyl]acetamide (CID 31404345) is 2-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]-N-[3-(2-pyridin-2-ylethynyl)phenyl]acetamide.

What is the SMILES notation for 2-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]-N-[3-(2-pyridin-2-ylethynyl)phenyl]acetamide?

The canonical SMILES for 2-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]-N-[3-(2-pyridin-2-ylethynyl)phenyl]acetamide is O=C(CSCc1nc2sc3c(c2c(=O)[nH]1)CCC3)Nc1cccc(C#Cc2ccccn2)c1.

What is the InChIKey of 2-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]-N-[3-(2-pyridin-2-ylethynyl)phenyl]acetamide?

The InChIKey is HBUFFURFDQTNKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N4O2S2/c30-22(27-18-7-3-5-16(13-18)10-11-17-6-1-2-12-26-17)15-32-14-21-28-24(31)23-19-8-4-9-20(19)33-25(23)29-21/h1-3,5-7,12-13H,4,8-9,14-15H2,(H,27,30)(H,28,29,31).

What are the key properties of 2-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]-N-[3-(2-pyridin-2-ylethynyl)phenyl]acetamide?

2-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]-N-[3-(2-pyridin-2-ylethynyl)phenyl]acetamide has a molecular weight of 472.60 g/mol, XLogP of 4.14, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]-N-[3-(2-pyridin-2-ylethynyl)phenyl]acetamide is sourced from PubChem (CID 31404345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).