2-[(12,12-dimethyl-5-propan-2-ylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-3-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide

C23H27N3O3S3 — CID 2022005

About 2-[(12,12-dimethyl-5-propan-2-ylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-3-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide

2-[(12,12-dimethyl-5-propan-2-ylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-3-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide (PubChem CID 2022005) has the molecular formula C23H27N3O3S3 and a molecular weight of 489.69 g/mol. Its IUPAC name is 2-[(12,12-dimethyl-5-propan-2-ylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-3-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(12,12-dimethyl-5-propan-2-ylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-3-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide
• PubChem CID: 2022005
• Molecular Formula: C23H27N3O3S3
• Molecular Weight: 489.69 g/mol
• Exact Mass: 489.12
• IUPAC Name: 2-[(12,12-dimethyl-5-propan-2-ylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-3-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide
• SMILES: COc1ccc(NC(=O)CSc2nc(SC(C)C)nc3sc4c(c23)CC(C)(C)OC4)cc1
• InChI: InChI=1S/C23H27N3O3S3/c1-13(2)31-22-25-20(30-12-18(27)24-14-6-8-15(28-5)9-7-14)19-16-10-23(3,4)29-11-17(16)32-21(19)26-22/h6-9,13H,10-12H2,1-5H3,(H,24,27)
• InChIKey: BZMSIWIAGSCIAV-UHFFFAOYSA-N
• XLogP: 5.78
• TPSA: 73.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.69
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[(12,12-dimethyl-5-propan-2-ylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-3-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide?

The IUPAC name of 2-[(12,12-dimethyl-5-propan-2-ylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-3-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide (CID 2022005) is 2-[(12,12-dimethyl-5-propan-2-ylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-3-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide.

What is the SMILES notation for 2-[(12,12-dimethyl-5-propan-2-ylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-3-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide?

The canonical SMILES for 2-[(12,12-dimethyl-5-propan-2-ylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-3-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide is COc1ccc(NC(=O)CSc2nc(SC(C)C)nc3sc4c(c23)CC(C)(C)OC4)cc1.

What is the InChIKey of 2-[(12,12-dimethyl-5-propan-2-ylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-3-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide?

The InChIKey is BZMSIWIAGSCIAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O3S3/c1-13(2)31-22-25-20(30-12-18(27)24-14-6-8-15(28-5)9-7-14)19-16-10-23(3,4)29-11-17(16)32-21(19)26-22/h6-9,13H,10-12H2,1-5H3,(H,24,27).

What are the key properties of 2-[(12,12-dimethyl-5-propan-2-ylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-3-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide?

2-[(12,12-dimethyl-5-propan-2-ylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-3-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide has a molecular weight of 489.69 g/mol, XLogP of 5.78, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(12,12-dimethyl-5-propan-2-ylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-3-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 2022005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).