ditert-butyl 9-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-yl]amino]-3,7-diazabicyclo[3.3.1]nonane-3,7-dicarboxylate

C38H47F3N4O7S2 — CID 171478771

About ditert-butyl 9-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-yl]amino]-3,7-diazabicyclo[3.3.1]nonane-3,7-dicarboxylate

ditert-butyl 9-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-yl]amino]-3,7-diazabicyclo[3.3.1]nonane-3,7-dicarboxylate (PubChem CID 171478771) has the molecular formula C38H47F3N4O7S2 and a molecular weight of 792.94 g/mol. Its IUPAC name is ditert-butyl 9-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-yl]amino]-3,7-diazabicyclo[3.3.1]nonane-3,7-dicarboxylate.

Molecular Properties

• Compound Name: ditert-butyl 9-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-yl]amino]-3,7-diazabicyclo[3.3.1]nonane-3,7-dicarboxylate
• PubChem CID: 171478771
• Molecular Formula: C38H47F3N4O7S2
• Molecular Weight: 792.94 g/mol
• Exact Mass: 792.28
• IUPAC Name: ditert-butyl 9-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-yl]amino]-3,7-diazabicyclo[3.3.1]nonane-3,7-dicarboxylate
• SMILES: COc1cc(S(C)(=O)=O)ccc1NCC#Cc1sc2c(NC3C4CN(C(=O)OC(C)(C)C)CC3CN(C(=O)OC(C)(C)C)C4)cccc2c1CC(F)(F)F
• InChI: InChI=1S/C38H47F3N4O7S2/c1-36(2,3)51-34(46)44-19-23-21-45(35(47)52-37(4,5)6)22-24(20-44)32(23)43-29-12-9-11-26-27(18-38(39,40)41)31(53-33(26)29)13-10-16-42-28-15-14-25(54(8,48)49)17-30(28)50-7/h9,11-12,14-15,17,23-24,32,42-43H,16,18-22H2,1-8H3
• InChIKey: OKFIEAWOMCEXPI-UHFFFAOYSA-N
• XLogP: 7.40
• TPSA: 126.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	792.94
LogP ≤ 5	7.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ditert-butyl 9-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-yl]amino]-3,7-diazabicyclo[3.3.1]nonane-3,7-dicarboxylate?

The IUPAC name of ditert-butyl 9-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-yl]amino]-3,7-diazabicyclo[3.3.1]nonane-3,7-dicarboxylate (CID 171478771) is ditert-butyl 9-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-yl]amino]-3,7-diazabicyclo[3.3.1]nonane-3,7-dicarboxylate.

What is the SMILES notation for ditert-butyl 9-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-yl]amino]-3,7-diazabicyclo[3.3.1]nonane-3,7-dicarboxylate?

The canonical SMILES for ditert-butyl 9-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-yl]amino]-3,7-diazabicyclo[3.3.1]nonane-3,7-dicarboxylate is COc1cc(S(C)(=O)=O)ccc1NCC#Cc1sc2c(NC3C4CN(C(=O)OC(C)(C)C)CC3CN(C(=O)OC(C)(C)C)C4)cccc2c1CC(F)(F)F.

What is the InChIKey of ditert-butyl 9-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-yl]amino]-3,7-diazabicyclo[3.3.1]nonane-3,7-dicarboxylate?

The InChIKey is OKFIEAWOMCEXPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H47F3N4O7S2/c1-36(2,3)51-34(46)44-19-23-21-45(35(47)52-37(4,5)6)22-24(20-44)32(23)43-29-12-9-11-26-27(18-38(39,40)41)31(53-33(26)29)13-10-16-42-28-15-14-25(54(8,48)49)17-30(28)50-7/h9,11-12,14-15,17,23-24,32,42-43H,16,18-22H2,1-8H3.

What are the key properties of ditert-butyl 9-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-yl]amino]-3,7-diazabicyclo[3.3.1]nonane-3,7-dicarboxylate?

ditert-butyl 9-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-yl]amino]-3,7-diazabicyclo[3.3.1]nonane-3,7-dicarboxylate has a molecular weight of 792.94 g/mol, XLogP of 7.40, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ditert-butyl 9-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-yl]amino]-3,7-diazabicyclo[3.3.1]nonane-3,7-dicarboxylate is sourced from PubChem (CID 171478771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).