2-methylsulfanyl-N-[6-oxo-11-(pyridine-3-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]acetamide

C20H22N4O3S — CID 73134163

About 2-methylsulfanyl-N-[6-oxo-11-(pyridine-3-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]acetamide

2-methylsulfanyl-N-[6-oxo-11-(pyridine-3-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]acetamide (PubChem CID 73134163) has the molecular formula C20H22N4O3S and a molecular weight of 398.49 g/mol. Its IUPAC name is 2-methylsulfanyl-N-[6-oxo-11-(pyridine-3-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]acetamide.

Molecular Properties

• Compound Name: 2-methylsulfanyl-N-[6-oxo-11-(pyridine-3-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]acetamide
• PubChem CID: 73134163
• Molecular Formula: C20H22N4O3S
• Molecular Weight: 398.49 g/mol
• Exact Mass: 398.14
• IUPAC Name: 2-methylsulfanyl-N-[6-oxo-11-(pyridine-3-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]acetamide
• SMILES: CSCC(=O)Nc1ccc2n(c1=O)CC1CC2CN(C(=O)c2cccnc2)C1
• InChI: InChI=1S/C20H22N4O3S/c1-28-12-18(25)22-16-4-5-17-15-7-13(10-24(17)20(16)27)9-23(11-15)19(26)14-3-2-6-21-8-14/h2-6,8,13,15H,7,9-12H2,1H3,(H,22,25)
• InChIKey: TZVDGYMXPWVATR-UHFFFAOYSA-N
• XLogP: 1.80
• TPSA: 84.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	398.49
LogP ≤ 5	1.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-N-[6-oxo-11-(pyridine-3-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]acetamide?

The IUPAC name of 2-methylsulfanyl-N-[6-oxo-11-(pyridine-3-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]acetamide (CID 73134163) is 2-methylsulfanyl-N-[6-oxo-11-(pyridine-3-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]acetamide.

What is the SMILES notation for 2-methylsulfanyl-N-[6-oxo-11-(pyridine-3-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]acetamide?

The canonical SMILES for 2-methylsulfanyl-N-[6-oxo-11-(pyridine-3-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]acetamide is CSCC(=O)Nc1ccc2n(c1=O)CC1CC2CN(C(=O)c2cccnc2)C1.

What is the InChIKey of 2-methylsulfanyl-N-[6-oxo-11-(pyridine-3-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]acetamide?

The InChIKey is TZVDGYMXPWVATR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O3S/c1-28-12-18(25)22-16-4-5-17-15-7-13(10-24(17)20(16)27)9-23(11-15)19(26)14-3-2-6-21-8-14/h2-6,8,13,15H,7,9-12H2,1H3,(H,22,25).

What are the key properties of 2-methylsulfanyl-N-[6-oxo-11-(pyridine-3-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]acetamide?

2-methylsulfanyl-N-[6-oxo-11-(pyridine-3-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]acetamide has a molecular weight of 398.49 g/mol, XLogP of 1.80, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methylsulfanyl-N-[6-oxo-11-(pyridine-3-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]acetamide is sourced from PubChem (CID 73134163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).