4-(6-methoxynaphthalen-2-yl)-1,3-dimethyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one

C19H19N3O2S — CID 135799706

About 4-(6-methoxynaphthalen-2-yl)-1,3-dimethyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one

4-(6-methoxynaphthalen-2-yl)-1,3-dimethyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one (PubChem CID 135799706) has the molecular formula C19H19N3O2S and a molecular weight of 353.45 g/mol. Its IUPAC name is 4-(6-methoxynaphthalen-2-yl)-1,3-dimethyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one.

Molecular Properties

• Compound Name: 4-(6-methoxynaphthalen-2-yl)-1,3-dimethyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
• PubChem CID: 135799706
• Molecular Formula: C19H19N3O2S
• Molecular Weight: 353.45 g/mol
• Exact Mass: 353.12
• IUPAC Name: 4-(6-methoxynaphthalen-2-yl)-1,3-dimethyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
• SMILES: COc1ccc2cc(C3SCC(=O)Nc4c3c(C)nn4C)ccc2c1
• InChI: InChI=1S/C19H19N3O2S/c1-11-17-18(25-10-16(23)20-19(17)22(2)21-11)14-5-4-13-9-15(24-3)7-6-12(13)8-14/h4-9,18H,10H2,1-3H3,(H,20,23)
• InChIKey: DPKPHJAPAJTZEY-UHFFFAOYSA-N
• XLogP: 3.67
• TPSA: 56.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	353.45
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-(6-methoxynaphthalen-2-yl)-1,3-dimethyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?

The IUPAC name of 4-(6-methoxynaphthalen-2-yl)-1,3-dimethyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one (CID 135799706) is 4-(6-methoxynaphthalen-2-yl)-1,3-dimethyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one.

What is the SMILES notation for 4-(6-methoxynaphthalen-2-yl)-1,3-dimethyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?

The canonical SMILES for 4-(6-methoxynaphthalen-2-yl)-1,3-dimethyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one is COc1ccc2cc(C3SCC(=O)Nc4c3c(C)nn4C)ccc2c1.

What is the InChIKey of 4-(6-methoxynaphthalen-2-yl)-1,3-dimethyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?

The InChIKey is DPKPHJAPAJTZEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O2S/c1-11-17-18(25-10-16(23)20-19(17)22(2)21-11)14-5-4-13-9-15(24-3)7-6-12(13)8-14/h4-9,18H,10H2,1-3H3,(H,20,23).

What are the key properties of 4-(6-methoxynaphthalen-2-yl)-1,3-dimethyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?

4-(6-methoxynaphthalen-2-yl)-1,3-dimethyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one has a molecular weight of 353.45 g/mol, XLogP of 3.67, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(6-methoxynaphthalen-2-yl)-1,3-dimethyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one is sourced from PubChem (CID 135799706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).