(3S)-N-[2-[3-(4-dimethylphosphoryl-2-methoxyanilino)prop-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-yl]-1-azabicyclo[2.2.2]octan-3-amine

C29H33F3N3O2PS — CID 176906412

About (3S)-N-[2-[3-(4-dimethylphosphoryl-2-methoxyanilino)prop-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-yl]-1-azabicyclo[2.2.2]octan-3-amine

(3S)-N-[2-[3-(4-dimethylphosphoryl-2-methoxyanilino)prop-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-yl]-1-azabicyclo[2.2.2]octan-3-amine (PubChem CID 176906412) has the molecular formula C29H33F3N3O2PS and a molecular weight of 575.64 g/mol. Its IUPAC name is (3S)-N-[2-[3-(4-dimethylphosphoryl-2-methoxyanilino)prop-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-yl]-1-azabicyclo[2.2.2]octan-3-amine.

Molecular Properties

• Compound Name: (3S)-N-[2-[3-(4-dimethylphosphoryl-2-methoxyanilino)prop-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-yl]-1-azabicyclo[2.2.2]octan-3-amine
• PubChem CID: 176906412
• Molecular Formula: C29H33F3N3O2PS
• Molecular Weight: 575.64 g/mol
• Exact Mass: 575.20
• IUPAC Name: (3S)-N-[2-[3-(4-dimethylphosphoryl-2-methoxyanilino)prop-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-yl]-1-azabicyclo[2.2.2]octan-3-amine
• SMILES: COc1cc(P(C)(C)=O)ccc1NCC#Cc1sc2c(N[C@@H]3CN4CCC3CC4)cccc2c1CC(F)(F)F
• InChI: InChI=1S/C29H33F3N3O2PS/c1-37-26-16-20(38(2,3)36)9-10-23(26)33-13-5-8-27-22(17-29(30,31)32)21-6-4-7-24(28(21)39-27)34-25-18-35-14-11-19(25)12-15-35/h4,6-7,9-10,16,19,25,33-34H,11-15,17-18H2,1-3H3/t25-/m1/s1
• InChIKey: LWWKICBMXCBOEI-RUZDIDTESA-N
• XLogP: 6.23
• TPSA: 53.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.64
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[2-[3-(4-dimethylphosphoryl-2-methoxyanilino)prop-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-yl]-1-azabicyclo[2.2.2]octan-3-amine?

The IUPAC name of (3S)-N-[2-[3-(4-dimethylphosphoryl-2-methoxyanilino)prop-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-yl]-1-azabicyclo[2.2.2]octan-3-amine (CID 176906412) is (3S)-N-[2-[3-(4-dimethylphosphoryl-2-methoxyanilino)prop-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-yl]-1-azabicyclo[2.2.2]octan-3-amine.

What is the SMILES notation for (3S)-N-[2-[3-(4-dimethylphosphoryl-2-methoxyanilino)prop-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-yl]-1-azabicyclo[2.2.2]octan-3-amine?

The canonical SMILES for (3S)-N-[2-[3-(4-dimethylphosphoryl-2-methoxyanilino)prop-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-yl]-1-azabicyclo[2.2.2]octan-3-amine is COc1cc(P(C)(C)=O)ccc1NCC#Cc1sc2c(N[C@@H]3CN4CCC3CC4)cccc2c1CC(F)(F)F.

What is the InChIKey of (3S)-N-[2-[3-(4-dimethylphosphoryl-2-methoxyanilino)prop-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-yl]-1-azabicyclo[2.2.2]octan-3-amine?

The InChIKey is LWWKICBMXCBOEI-RUZDIDTESA-N. The full InChI is InChI=1S/C29H33F3N3O2PS/c1-37-26-16-20(38(2,3)36)9-10-23(26)33-13-5-8-27-22(17-29(30,31)32)21-6-4-7-24(28(21)39-27)34-25-18-35-14-11-19(25)12-15-35/h4,6-7,9-10,16,19,25,33-34H,11-15,17-18H2,1-3H3/t25-/m1/s1.

What are the key properties of (3S)-N-[2-[3-(4-dimethylphosphoryl-2-methoxyanilino)prop-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-yl]-1-azabicyclo[2.2.2]octan-3-amine?

(3S)-N-[2-[3-(4-dimethylphosphoryl-2-methoxyanilino)prop-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-yl]-1-azabicyclo[2.2.2]octan-3-amine has a molecular weight of 575.64 g/mol, XLogP of 6.23, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-[2-[3-(4-dimethylphosphoryl-2-methoxyanilino)prop-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-yl]-1-azabicyclo[2.2.2]octan-3-amine is sourced from PubChem (CID 176906412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).