N-[1-(3-methyl-1-benzofuran-2-yl)ethyl]-2-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]acetamide

C23H23N3O3S2 — CID 55933687

About N-[1-(3-methyl-1-benzofuran-2-yl)ethyl]-2-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]acetamide

N-[1-(3-methyl-1-benzofuran-2-yl)ethyl]-2-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]acetamide (PubChem CID 55933687) has the molecular formula C23H23N3O3S2 and a molecular weight of 453.59 g/mol. Its IUPAC name is N-[1-(3-methyl-1-benzofuran-2-yl)ethyl]-2-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]acetamide.

Molecular Properties

• Compound Name: N-[1-(3-methyl-1-benzofuran-2-yl)ethyl]-2-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]acetamide
• PubChem CID: 55933687
• Molecular Formula: C23H23N3O3S2
• Molecular Weight: 453.59 g/mol
• Exact Mass: 453.12
• IUPAC Name: N-[1-(3-methyl-1-benzofuran-2-yl)ethyl]-2-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]acetamide
• SMILES: Cc1c(C(C)NC(=O)CSCc2nc3sc4c(c3c(=O)[nH]2)CCC4)oc2ccccc12
• InChI: InChI=1S/C23H23N3O3S2/c1-12-14-6-3-4-8-16(14)29-21(12)13(2)24-19(27)11-30-10-18-25-22(28)20-15-7-5-9-17(15)31-23(20)26-18/h3-4,6,8,13H,5,7,9-11H2,1-2H3,(H,24,27)(H,25,26,28)
• InChIKey: ZPVGVIKFHREVLB-UHFFFAOYSA-N
• XLogP: 4.64
• TPSA: 87.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	453.59
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-methyl-1-benzofuran-2-yl)ethyl]-2-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]acetamide?

The IUPAC name of N-[1-(3-methyl-1-benzofuran-2-yl)ethyl]-2-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]acetamide (CID 55933687) is N-[1-(3-methyl-1-benzofuran-2-yl)ethyl]-2-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]acetamide.

What is the SMILES notation for N-[1-(3-methyl-1-benzofuran-2-yl)ethyl]-2-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]acetamide?

The canonical SMILES for N-[1-(3-methyl-1-benzofuran-2-yl)ethyl]-2-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]acetamide is Cc1c(C(C)NC(=O)CSCc2nc3sc4c(c3c(=O)[nH]2)CCC4)oc2ccccc12.

What is the InChIKey of N-[1-(3-methyl-1-benzofuran-2-yl)ethyl]-2-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]acetamide?

The InChIKey is ZPVGVIKFHREVLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O3S2/c1-12-14-6-3-4-8-16(14)29-21(12)13(2)24-19(27)11-30-10-18-25-22(28)20-15-7-5-9-17(15)31-23(20)26-18/h3-4,6,8,13H,5,7,9-11H2,1-2H3,(H,24,27)(H,25,26,28).

What are the key properties of N-[1-(3-methyl-1-benzofuran-2-yl)ethyl]-2-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]acetamide?

N-[1-(3-methyl-1-benzofuran-2-yl)ethyl]-2-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]acetamide has a molecular weight of 453.59 g/mol, XLogP of 4.64, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(3-methyl-1-benzofuran-2-yl)ethyl]-2-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]acetamide is sourced from PubChem (CID 55933687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).