2-[(12-ethyl-12-methyl-5-methylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-3-yl)sulfanyl]-N-(2-methylphenyl)acetamide

C22H25N3O2S3 — CID 5212373

About 2-[(12-ethyl-12-methyl-5-methylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-3-yl)sulfanyl]-N-(2-methylphenyl)acetamide

2-[(12-ethyl-12-methyl-5-methylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-3-yl)sulfanyl]-N-(2-methylphenyl)acetamide (PubChem CID 5212373) has the molecular formula C22H25N3O2S3 and a molecular weight of 459.66 g/mol. Its IUPAC name is 2-[(12-ethyl-12-methyl-5-methylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-3-yl)sulfanyl]-N-(2-methylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(12-ethyl-12-methyl-5-methylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-3-yl)sulfanyl]-N-(2-methylphenyl)acetamide
• PubChem CID: 5212373
• Molecular Formula: C22H25N3O2S3
• Molecular Weight: 459.66 g/mol
• Exact Mass: 459.11
• IUPAC Name: 2-[(12-ethyl-12-methyl-5-methylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-3-yl)sulfanyl]-N-(2-methylphenyl)acetamide
• SMILES: CCC1(C)Cc2c(sc3nc(SC)nc(SCC(=O)Nc4ccccc4C)c23)CO1
• InChI: InChI=1S/C22H25N3O2S3/c1-5-22(3)10-14-16(11-27-22)30-20-18(14)19(24-21(25-20)28-4)29-12-17(26)23-15-9-7-6-8-13(15)2/h6-9H,5,10-12H2,1-4H3,(H,23,26)
• InChIKey: RRJNKOBMQYGAOW-UHFFFAOYSA-N
• XLogP: 5.69
• TPSA: 64.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.66
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-[(12-ethyl-12-methyl-5-methylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-3-yl)sulfanyl]-N-(2-methylphenyl)acetamide (CID 5212373) is 2-[(12-ethyl-12-methyl-5-methylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-3-yl)sulfanyl]-N-(2-methylphenyl)acetamide.

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

The canonical SMILES for 2-[(12-ethyl-12-methyl-5-methylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-3-yl)sulfanyl]-N-(2-methylphenyl)acetamide is CCC1(C)Cc2c(sc3nc(SC)nc(SCC(=O)Nc4ccccc4C)c23)CO1.

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

The InChIKey is RRJNKOBMQYGAOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O2S3/c1-5-22(3)10-14-16(11-27-22)30-20-18(14)19(24-21(25-20)28-4)29-12-17(26)23-15-9-7-6-8-13(15)2/h6-9H,5,10-12H2,1-4H3,(H,23,26).

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

2-[(12-ethyl-12-methyl-5-methylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-3-yl)sulfanyl]-N-(2-methylphenyl)acetamide has a molecular weight of 459.66 g/mol, XLogP of 5.69, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(12-ethyl-12-methyl-5-methylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-3-yl)sulfanyl]-N-(2-methylphenyl)acetamide is sourced from PubChem (CID 5212373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).