2-[(11,12-dimethyl-7-propan-2-yl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-yl)sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide

C23H27N5OS2 — CID 3203995

About 2-[(11,12-dimethyl-7-propan-2-yl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-yl)sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide

2-[(11,12-dimethyl-7-propan-2-yl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-yl)sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide (PubChem CID 3203995) has the molecular formula C23H27N5OS2 and a molecular weight of 453.64 g/mol. Its IUPAC name is 2-[(11,12-dimethyl-7-propan-2-yl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-yl)sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(11,12-dimethyl-7-propan-2-yl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-yl)sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide
• PubChem CID: 3203995
• Molecular Formula: C23H27N5OS2
• Molecular Weight: 453.64 g/mol
• Exact Mass: 453.17
• IUPAC Name: 2-[(11,12-dimethyl-7-propan-2-yl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-yl)sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide
• SMILES: Cc1cc(C)c(NC(=O)CSc2nnc3c4c(C)c(C)sc4nc(C(C)C)n23)c(C)c1
• InChI: InChI=1S/C23H27N5OS2/c1-11(2)20-25-22-18(15(6)16(7)31-22)21-26-27-23(28(20)21)30-10-17(29)24-19-13(4)8-12(3)9-14(19)5/h8-9,11H,10H2,1-7H3,(H,24,29)
• InChIKey: DMPXEKONKHFKBM-UHFFFAOYSA-N
• XLogP: 5.74
• TPSA: 72.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	453.64
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[(11,12-dimethyl-7-propan-2-yl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-yl)sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide?

The IUPAC name of 2-[(11,12-dimethyl-7-propan-2-yl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-yl)sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide (CID 3203995) is 2-[(11,12-dimethyl-7-propan-2-yl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-yl)sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide.

What is the SMILES notation for 2-[(11,12-dimethyl-7-propan-2-yl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-yl)sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide?

The canonical SMILES for 2-[(11,12-dimethyl-7-propan-2-yl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-yl)sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide is Cc1cc(C)c(NC(=O)CSc2nnc3c4c(C)c(C)sc4nc(C(C)C)n23)c(C)c1.

What is the InChIKey of 2-[(11,12-dimethyl-7-propan-2-yl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-yl)sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide?

The InChIKey is DMPXEKONKHFKBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5OS2/c1-11(2)20-25-22-18(15(6)16(7)31-22)21-26-27-23(28(20)21)30-10-17(29)24-19-13(4)8-12(3)9-14(19)5/h8-9,11H,10H2,1-7H3,(H,24,29).

What are the key properties of 2-[(11,12-dimethyl-7-propan-2-yl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-yl)sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide?

2-[(11,12-dimethyl-7-propan-2-yl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-yl)sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide has a molecular weight of 453.64 g/mol, XLogP of 5.74, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(11,12-dimethyl-7-propan-2-yl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-yl)sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide is sourced from PubChem (CID 3203995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).