7-(2-cyclobutyloxy-3,4-dimethyl-3,4-dihydropyridin-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

C20H20N4O4S — CID 155174187

About 7-(2-cyclobutyloxy-3,4-dimethyl-3,4-dihydropyridin-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

7-(2-cyclobutyloxy-3,4-dimethyl-3,4-dihydropyridin-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 155174187) has the molecular formula C20H20N4O4S and a molecular weight of 412.47 g/mol. Its IUPAC name is 7-(2-cyclobutyloxy-3,4-dimethyl-3,4-dihydropyridin-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: 7-(2-cyclobutyloxy-3,4-dimethyl-3,4-dihydropyridin-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: 155174187
• Molecular Formula: C20H20N4O4S
• Molecular Weight: 412.47 g/mol
• Exact Mass: 412.12
• IUPAC Name: 7-(2-cyclobutyloxy-3,4-dimethyl-3,4-dihydropyridin-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: CC1C(N2C(=O)Nc3c(C(=O)O)sc4nccc2c34)=CN=C(OC2CCC2)C1C
• InChI: InChI=1S/C20H20N4O4S/c1-9-10(2)17(28-11-4-3-5-11)22-8-13(9)24-12-6-7-21-18-14(12)15(23-20(24)27)16(29-18)19(25)26/h6-11H,3-5H2,1-2H3,(H,23,27)(H,25,26)
• InChIKey: WZXYOKKVWFNDFJ-UHFFFAOYSA-N
• XLogP: 4.44
• TPSA: 104.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	412.47
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 7-(2-cyclobutyloxy-3,4-dimethyl-3,4-dihydropyridin-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 7-(2-cyclobutyloxy-3,4-dimethyl-3,4-dihydropyridin-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 155174187) is 7-(2-cyclobutyloxy-3,4-dimethyl-3,4-dihydropyridin-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 7-(2-cyclobutyloxy-3,4-dimethyl-3,4-dihydropyridin-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 7-(2-cyclobutyloxy-3,4-dimethyl-3,4-dihydropyridin-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 CC1C(N2C(=O)Nc3c(C(=O)O)sc4nccc2c34)=CN=C(OC2CCC2)C1C.

What is the InChIKey of 7-(2-cyclobutyloxy-3,4-dimethyl-3,4-dihydropyridin-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 WZXYOKKVWFNDFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O4S/c1-9-10(2)17(28-11-4-3-5-11)22-8-13(9)24-12-6-7-21-18-14(12)15(23-20(24)27)16(29-18)19(25)26/h6-11H,3-5H2,1-2H3,(H,23,27)(H,25,26).

What are the key properties of 7-(2-cyclobutyloxy-3,4-dimethyl-3,4-dihydropyridin-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?

7-(2-cyclobutyloxy-3,4-dimethyl-3,4-dihydropyridin-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 412.47 g/mol, XLogP of 4.44, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(2-cyclobutyloxy-3,4-dimethyl-3,4-dihydropyridin-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 155174187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).