4-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-3-methyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one

C18H21N3O3S — CID 135632918

About 4-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-3-methyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one

4-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-3-methyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one (PubChem CID 135632918) has the molecular formula C18H21N3O3S and a molecular weight of 359.45 g/mol. Its IUPAC name is 4-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-3-methyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one.

Molecular Properties

• Compound Name: 4-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-3-methyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one
• PubChem CID: 135632918
• Molecular Formula: C18H21N3O3S
• Molecular Weight: 359.45 g/mol
• Exact Mass: 359.13
• IUPAC Name: 4-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-3-methyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one
• SMILES: CCOc1cc2c(cc1C1SCC(=O)Nc3n[nH]c(C)c31)OC(C)C2
• InChI: InChI=1S/C18H21N3O3S/c1-4-23-14-6-11-5-9(2)24-13(11)7-12(14)17-16-10(3)20-21-18(16)19-15(22)8-25-17/h6-7,9,17H,4-5,8H2,1-3H3,(H2,19,20,21,22)
• InChIKey: CWKSQLJJHCGSAP-UHFFFAOYSA-N
• XLogP: 3.21
• TPSA: 76.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	359.45
LogP ≤ 5	3.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-3-methyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one?

The IUPAC name of 4-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-3-methyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one (CID 135632918) is 4-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-3-methyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one.

What is the SMILES notation for 4-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-3-methyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one?

The canonical SMILES for 4-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-3-methyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one is CCOc1cc2c(cc1C1SCC(=O)Nc3n[nH]c(C)c31)OC(C)C2.

What is the InChIKey of 4-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-3-methyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one?

The InChIKey is CWKSQLJJHCGSAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O3S/c1-4-23-14-6-11-5-9(2)24-13(11)7-12(14)17-16-10(3)20-21-18(16)19-15(22)8-25-17/h6-7,9,17H,4-5,8H2,1-3H3,(H2,19,20,21,22).

What are the key properties of 4-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-3-methyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one?

4-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-3-methyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one has a molecular weight of 359.45 g/mol, XLogP of 3.21, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-3-methyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one is sourced from PubChem (CID 135632918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).