3-(9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl)-N-(thiophen-2-ylmethyl)benzamide

C23H21N3O3S — CID 15992364

About 3-(9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl)-N-(thiophen-2-ylmethyl)benzamide

3-(9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl)-N-(thiophen-2-ylmethyl)benzamide (PubChem CID 15992364) has the molecular formula C23H21N3O3S and a molecular weight of 419.51 g/mol. Its IUPAC name is 3-(9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl)-N-(thiophen-2-ylmethyl)benzamide.

Molecular Properties

• Compound Name: 3-(9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl)-N-(thiophen-2-ylmethyl)benzamide
• PubChem CID: 15992364
• Molecular Formula: C23H21N3O3S
• Molecular Weight: 419.51 g/mol
• Exact Mass: 419.13
• IUPAC Name: 3-(9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl)-N-(thiophen-2-ylmethyl)benzamide
• SMILES: CC12CC(NC(=O)N1c1cccc(C(=O)NCc3cccs3)c1)c1ccccc1O2
• InChI: InChI=1S/C23H21N3O3S/c1-23-13-19(18-9-2-3-10-20(18)29-23)25-22(28)26(23)16-7-4-6-15(12-16)21(27)24-14-17-8-5-11-30-17/h2-12,19H,13-14H2,1H3,(H,24,27)(H,25,28)
• InChIKey: JCSBWMWYIREJMW-UHFFFAOYSA-N
• XLogP: 4.45
• TPSA: 70.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	419.51
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-(9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl)-N-(thiophen-2-ylmethyl)benzamide?

The IUPAC name of 3-(9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl)-N-(thiophen-2-ylmethyl)benzamide (CID 15992364) is 3-(9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl)-N-(thiophen-2-ylmethyl)benzamide.

What is the SMILES notation for 3-(9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl)-N-(thiophen-2-ylmethyl)benzamide?

The canonical SMILES for 3-(9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl)-N-(thiophen-2-ylmethyl)benzamide is CC12CC(NC(=O)N1c1cccc(C(=O)NCc3cccs3)c1)c1ccccc1O2.

What is the InChIKey of 3-(9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl)-N-(thiophen-2-ylmethyl)benzamide?

The InChIKey is JCSBWMWYIREJMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O3S/c1-23-13-19(18-9-2-3-10-20(18)29-23)25-22(28)26(23)16-7-4-6-15(12-16)21(27)24-14-17-8-5-11-30-17/h2-12,19H,13-14H2,1H3,(H,24,27)(H,25,28).

What are the key properties of 3-(9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl)-N-(thiophen-2-ylmethyl)benzamide?

3-(9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl)-N-(thiophen-2-ylmethyl)benzamide has a molecular weight of 419.51 g/mol, XLogP of 4.45, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl)-N-(thiophen-2-ylmethyl)benzamide is sourced from PubChem (CID 15992364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).