2-(1,3-benzodioxol-5-yl)-N-[4-(furan-2-yl)-11-methyl-12-methylsulfanyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]acetamide

C21H17N7O4S — CID 10917575

About 2-(1,3-benzodioxol-5-yl)-N-[4-(furan-2-yl)-11-methyl-12-methylsulfanyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]acetamide

2-(1,3-benzodioxol-5-yl)-N-[4-(furan-2-yl)-11-methyl-12-methylsulfanyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]acetamide (PubChem CID 10917575) has the molecular formula C21H17N7O4S and a molecular weight of 463.48 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-N-[4-(furan-2-yl)-11-methyl-12-methylsulfanyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]acetamide.

Molecular Properties

• Compound Name: 2-(1,3-benzodioxol-5-yl)-N-[4-(furan-2-yl)-11-methyl-12-methylsulfanyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]acetamide
• PubChem CID: 10917575
• Molecular Formula: C21H17N7O4S
• Molecular Weight: 463.48 g/mol
• Exact Mass: 463.11
• IUPAC Name: 2-(1,3-benzodioxol-5-yl)-N-[4-(furan-2-yl)-11-methyl-12-methylsulfanyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]acetamide
• SMILES: CSc1c2c(nc(NC(=O)Cc3ccc4c(c3)OCO4)n3nc(-c4ccco4)nc23)nn1C
• InChI: InChI=1S/C21H17N7O4S/c1-27-20(33-2)16-18(25-27)24-21(28-19(16)23-17(26-28)13-4-3-7-30-13)22-15(29)9-11-5-6-12-14(8-11)32-10-31-12/h3-8H,9-10H2,1-2H3,(H,22,24,25,29)
• InChIKey: JEUBWTWZNZWFQP-UHFFFAOYSA-N
• XLogP: 2.90
• TPSA: 121.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.48
LogP ≤ 5	2.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-N-[4-(furan-2-yl)-11-methyl-12-methylsulfanyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]acetamide?

The IUPAC name of 2-(1,3-benzodioxol-5-yl)-N-[4-(furan-2-yl)-11-methyl-12-methylsulfanyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]acetamide (CID 10917575) is 2-(1,3-benzodioxol-5-yl)-N-[4-(furan-2-yl)-11-methyl-12-methylsulfanyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]acetamide.

What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-N-[4-(furan-2-yl)-11-methyl-12-methylsulfanyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]acetamide?

The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-N-[4-(furan-2-yl)-11-methyl-12-methylsulfanyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]acetamide is CSc1c2c(nc(NC(=O)Cc3ccc4c(c3)OCO4)n3nc(-c4ccco4)nc23)nn1C.

What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-N-[4-(furan-2-yl)-11-methyl-12-methylsulfanyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]acetamide?

The InChIKey is JEUBWTWZNZWFQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N7O4S/c1-27-20(33-2)16-18(25-27)24-21(28-19(16)23-17(26-28)13-4-3-7-30-13)22-15(29)9-11-5-6-12-14(8-11)32-10-31-12/h3-8H,9-10H2,1-2H3,(H,22,24,25,29).

What are the key properties of 2-(1,3-benzodioxol-5-yl)-N-[4-(furan-2-yl)-11-methyl-12-methylsulfanyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]acetamide?

2-(1,3-benzodioxol-5-yl)-N-[4-(furan-2-yl)-11-methyl-12-methylsulfanyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]acetamide has a molecular weight of 463.48 g/mol, XLogP of 2.90, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1,3-benzodioxol-5-yl)-N-[4-(furan-2-yl)-11-methyl-12-methylsulfanyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]acetamide is sourced from PubChem (CID 10917575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).