2-amino-5-cyano-6-[(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)methylsulfanyl]-N-phenylpyridine-3-carboxamide

C22H16N8O2S2 — CID 55753277

About 2-amino-5-cyano-6-[(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)methylsulfanyl]-N-phenylpyridine-3-carboxamide

2-amino-5-cyano-6-[(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)methylsulfanyl]-N-phenylpyridine-3-carboxamide (PubChem CID 55753277) has the molecular formula C22H16N8O2S2 and a molecular weight of 488.56 g/mol. Its IUPAC name is 2-amino-5-cyano-6-[(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)methylsulfanyl]-N-phenylpyridine-3-carboxamide.

Molecular Properties

• Compound Name: 2-amino-5-cyano-6-[(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)methylsulfanyl]-N-phenylpyridine-3-carboxamide
• PubChem CID: 55753277
• Molecular Formula: C22H16N8O2S2
• Molecular Weight: 488.56 g/mol
• Exact Mass: 488.08
• IUPAC Name: 2-amino-5-cyano-6-[(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)methylsulfanyl]-N-phenylpyridine-3-carboxamide
• SMILES: Cn1c(=O)c2sccc2n2c(CSc3nc(N)c(C(=O)Nc4ccccc4)cc3C#N)nnc12
• InChI: InChI=1S/C22H16N8O2S2/c1-29-21(32)17-15(7-8-33-17)30-16(27-28-22(29)30)11-34-20-12(10-23)9-14(18(24)26-20)19(31)25-13-5-3-2-4-6-13/h2-9H,11H2,1H3,(H2,24,26)(H,25,31)
• InChIKey: NXHLPPXJJHSTLS-UHFFFAOYSA-N
• XLogP: 3.04
• TPSA: 143.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.56
LogP ≤ 5	3.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-cyano-6-[(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)methylsulfanyl]-N-phenylpyridine-3-carboxamide?

The IUPAC name of 2-amino-5-cyano-6-[(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)methylsulfanyl]-N-phenylpyridine-3-carboxamide (CID 55753277) is 2-amino-5-cyano-6-[(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)methylsulfanyl]-N-phenylpyridine-3-carboxamide.

What is the SMILES notation for 2-amino-5-cyano-6-[(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)methylsulfanyl]-N-phenylpyridine-3-carboxamide?

The canonical SMILES for 2-amino-5-cyano-6-[(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)methylsulfanyl]-N-phenylpyridine-3-carboxamide is Cn1c(=O)c2sccc2n2c(CSc3nc(N)c(C(=O)Nc4ccccc4)cc3C#N)nnc12.

What is the InChIKey of 2-amino-5-cyano-6-[(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)methylsulfanyl]-N-phenylpyridine-3-carboxamide?

The InChIKey is NXHLPPXJJHSTLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N8O2S2/c1-29-21(32)17-15(7-8-33-17)30-16(27-28-22(29)30)11-34-20-12(10-23)9-14(18(24)26-20)19(31)25-13-5-3-2-4-6-13/h2-9H,11H2,1H3,(H2,24,26)(H,25,31).

What are the key properties of 2-amino-5-cyano-6-[(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)methylsulfanyl]-N-phenylpyridine-3-carboxamide?

2-amino-5-cyano-6-[(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)methylsulfanyl]-N-phenylpyridine-3-carboxamide has a molecular weight of 488.56 g/mol, XLogP of 3.04, 5 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-5-cyano-6-[(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)methylsulfanyl]-N-phenylpyridine-3-carboxamide is sourced from PubChem (CID 55753277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).