ethane;7-(4-methyl-2-phenoxypyrimidin-5-yl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylic acid

C22H19N5O4S — CID 145330144

About ethane;7-(4-methyl-2-phenoxypyrimidin-5-yl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylic acid

ethane;7-(4-methyl-2-phenoxypyrimidin-5-yl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylic acid (PubChem CID 145330144) has the molecular formula C22H19N5O4S and a molecular weight of 449.49 g/mol. Its IUPAC name is ethane;7-(4-methyl-2-phenoxypyrimidin-5-yl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylic acid.

Molecular Properties

• Compound Name: ethane;7-(4-methyl-2-phenoxypyrimidin-5-yl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylic acid
• PubChem CID: 145330144
• Molecular Formula: C22H19N5O4S
• Molecular Weight: 449.49 g/mol
• Exact Mass: 449.12
• IUPAC Name: ethane;7-(4-methyl-2-phenoxypyrimidin-5-yl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylic acid
• SMILES: CC.Cc1nc(Oc2ccccc2)ncc1N1C(=O)Nc2c(C(=O)O)sc3nccc1c23
• InChI: InChI=1S/C20H13N5O4S.C2H6/c1-10-13(9-22-19(23-10)29-11-5-3-2-4-6-11)25-12-7-8-21-17-14(12)15(24-20(25)28)16(30-17)18(26)27;1-2/h2-9H,1H3,(H,24,28)(H,26,27);1-2H3
• InChIKey: KFTPHVYHHRLXRN-UHFFFAOYSA-N
• XLogP: 5.60
• TPSA: 117.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	449.49
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethane;7-(4-methyl-2-phenoxypyrimidin-5-yl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylic acid?

The IUPAC name of ethane;7-(4-methyl-2-phenoxypyrimidin-5-yl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylic acid (CID 145330144) is ethane;7-(4-methyl-2-phenoxypyrimidin-5-yl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylic acid.

What is the SMILES notation for ethane;7-(4-methyl-2-phenoxypyrimidin-5-yl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylic acid?

The canonical SMILES for ethane;7-(4-methyl-2-phenoxypyrimidin-5-yl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylic acid is CC.Cc1nc(Oc2ccccc2)ncc1N1C(=O)Nc2c(C(=O)O)sc3nccc1c23.

What is the InChIKey of ethane;7-(4-methyl-2-phenoxypyrimidin-5-yl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylic acid?

The InChIKey is KFTPHVYHHRLXRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13N5O4S.C2H6/c1-10-13(9-22-19(23-10)29-11-5-3-2-4-6-11)25-12-7-8-21-17-14(12)15(24-20(25)28)16(30-17)18(26)27;1-2/h2-9H,1H3,(H,24,28)(H,26,27);1-2H3.

What are the key properties of ethane;7-(4-methyl-2-phenoxypyrimidin-5-yl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylic acid?

ethane;7-(4-methyl-2-phenoxypyrimidin-5-yl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylic acid has a molecular weight of 449.49 g/mol, XLogP of 5.60, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;7-(4-methyl-2-phenoxypyrimidin-5-yl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylic acid is sourced from PubChem (CID 145330144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).