[7-[4-(5-tert-butylsulfonyl-5-azaspiro[3.4]octan-7-yl)-7-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-5-yl]thieno[3,2-b]pyridin-2-yl]methyl methanesulfonate

C29H34F3N3O6S3 — CID 170429170

About [7-[4-(5-tert-butylsulfonyl-5-azaspiro[3.4]octan-7-yl)-7-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-5-yl]thieno[3,2-b]pyridin-2-yl]methyl methanesulfonate

[7-[4-(5-tert-butylsulfonyl-5-azaspiro[3.4]octan-7-yl)-7-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-5-yl]thieno[3,2-b]pyridin-2-yl]methyl methanesulfonate (PubChem CID 170429170) has the molecular formula C29H34F3N3O6S3 and a molecular weight of 673.80 g/mol. Its IUPAC name is [7-[4-(5-tert-butylsulfonyl-5-azaspiro[3.4]octan-7-yl)-7-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-5-yl]thieno[3,2-b]pyridin-2-yl]methyl methanesulfonate.

Molecular Properties

• Compound Name: [7-[4-(5-tert-butylsulfonyl-5-azaspiro[3.4]octan-7-yl)-7-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-5-yl]thieno[3,2-b]pyridin-2-yl]methyl methanesulfonate
• PubChem CID: 170429170
• Molecular Formula: C29H34F3N3O6S3
• Molecular Weight: 673.80 g/mol
• Exact Mass: 673.16
• IUPAC Name: [7-[4-(5-tert-butylsulfonyl-5-azaspiro[3.4]octan-7-yl)-7-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-5-yl]thieno[3,2-b]pyridin-2-yl]methyl methanesulfonate
• SMILES: CC(C)(C)S(=O)(=O)N1CC(N2CCOc3cc(C(F)(F)F)cc(-c4ccnc5cc(COS(C)(=O)=O)sc45)c32)CC12CCC2
• InChI: InChI=1S/C29H34F3N3O6S3/c1-27(2,3)44(38,39)35-16-19(15-28(35)7-5-8-28)34-10-11-40-24-13-18(29(30,31)32)12-22(25(24)34)21-6-9-33-23-14-20(42-26(21)23)17-41-43(4,36)37/h6,9,12-14,19H,5,7-8,10-11,15-17H2,1-4H3
• InChIKey: RBBJAZDPMXOYSV-UHFFFAOYSA-N
• XLogP: 5.78
• TPSA: 106.11 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	673.80
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [7-[4-(5-tert-butylsulfonyl-5-azaspiro[3.4]octan-7-yl)-7-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-5-yl]thieno[3,2-b]pyridin-2-yl]methyl methanesulfonate?

The IUPAC name of [7-[4-(5-tert-butylsulfonyl-5-azaspiro[3.4]octan-7-yl)-7-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-5-yl]thieno[3,2-b]pyridin-2-yl]methyl methanesulfonate (CID 170429170) is [7-[4-(5-tert-butylsulfonyl-5-azaspiro[3.4]octan-7-yl)-7-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-5-yl]thieno[3,2-b]pyridin-2-yl]methyl methanesulfonate.

What is the SMILES notation for [7-[4-(5-tert-butylsulfonyl-5-azaspiro[3.4]octan-7-yl)-7-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-5-yl]thieno[3,2-b]pyridin-2-yl]methyl methanesulfonate?

The canonical SMILES for [7-[4-(5-tert-butylsulfonyl-5-azaspiro[3.4]octan-7-yl)-7-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-5-yl]thieno[3,2-b]pyridin-2-yl]methyl methanesulfonate is CC(C)(C)S(=O)(=O)N1CC(N2CCOc3cc(C(F)(F)F)cc(-c4ccnc5cc(COS(C)(=O)=O)sc45)c32)CC12CCC2.

What is the InChIKey of [7-[4-(5-tert-butylsulfonyl-5-azaspiro[3.4]octan-7-yl)-7-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-5-yl]thieno[3,2-b]pyridin-2-yl]methyl methanesulfonate?

The InChIKey is RBBJAZDPMXOYSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34F3N3O6S3/c1-27(2,3)44(38,39)35-16-19(15-28(35)7-5-8-28)34-10-11-40-24-13-18(29(30,31)32)12-22(25(24)34)21-6-9-33-23-14-20(42-26(21)23)17-41-43(4,36)37/h6,9,12-14,19H,5,7-8,10-11,15-17H2,1-4H3.

What are the key properties of [7-[4-(5-tert-butylsulfonyl-5-azaspiro[3.4]octan-7-yl)-7-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-5-yl]thieno[3,2-b]pyridin-2-yl]methyl methanesulfonate?

[7-[4-(5-tert-butylsulfonyl-5-azaspiro[3.4]octan-7-yl)-7-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-5-yl]thieno[3,2-b]pyridin-2-yl]methyl methanesulfonate has a molecular weight of 673.80 g/mol, XLogP of 5.78, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [7-[4-(5-tert-butylsulfonyl-5-azaspiro[3.4]octan-7-yl)-7-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-5-yl]thieno[3,2-b]pyridin-2-yl]methyl methanesulfonate is sourced from PubChem (CID 170429170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).