tert-butyl 4-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-3-(1,2,2-trifluoroethyl)-1-benzothiophen-7-yl]amino]piperidine-1-carboxylate

C31H36F3N3O5S2 — CID 175558092

About tert-butyl 4-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-3-(1,2,2-trifluoroethyl)-1-benzothiophen-7-yl]amino]piperidine-1-carboxylate

tert-butyl 4-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-3-(1,2,2-trifluoroethyl)-1-benzothiophen-7-yl]amino]piperidine-1-carboxylate (PubChem CID 175558092) has the molecular formula C31H36F3N3O5S2 and a molecular weight of 651.77 g/mol. Its IUPAC name is tert-butyl 4-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-3-(1,2,2-trifluoroethyl)-1-benzothiophen-7-yl]amino]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-3-(1,2,2-trifluoroethyl)-1-benzothiophen-7-yl]amino]piperidine-1-carboxylate
• PubChem CID: 175558092
• Molecular Formula: C31H36F3N3O5S2
• Molecular Weight: 651.77 g/mol
• Exact Mass: 651.20
• IUPAC Name: tert-butyl 4-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-3-(1,2,2-trifluoroethyl)-1-benzothiophen-7-yl]amino]piperidine-1-carboxylate
• SMILES: COc1cc(S(C)(=O)=O)ccc1NCC#Cc1sc2c(NC3CCN(C(=O)OC(C)(C)C)CC3)cccc2c1C(F)C(F)F
• InChI: InChI=1S/C31H36F3N3O5S2/c1-31(2,3)42-30(38)37-16-13-19(14-17-37)36-23-9-6-8-21-26(27(32)29(33)34)25(43-28(21)23)10-7-15-35-22-12-11-20(44(5,39)40)18-24(22)41-4/h6,8-9,11-12,18-19,27,29,35-36H,13-17H2,1-5H3
• InChIKey: BLPSHHGICMGQJH-UHFFFAOYSA-N
• XLogP: 6.86
• TPSA: 96.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.77
LogP ≤ 5	6.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-3-(1,2,2-trifluoroethyl)-1-benzothiophen-7-yl]amino]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-3-(1,2,2-trifluoroethyl)-1-benzothiophen-7-yl]amino]piperidine-1-carboxylate (CID 175558092) is tert-butyl 4-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-3-(1,2,2-trifluoroethyl)-1-benzothiophen-7-yl]amino]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-3-(1,2,2-trifluoroethyl)-1-benzothiophen-7-yl]amino]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-3-(1,2,2-trifluoroethyl)-1-benzothiophen-7-yl]amino]piperidine-1-carboxylate is COc1cc(S(C)(=O)=O)ccc1NCC#Cc1sc2c(NC3CCN(C(=O)OC(C)(C)C)CC3)cccc2c1C(F)C(F)F.

What is the InChIKey of tert-butyl 4-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-3-(1,2,2-trifluoroethyl)-1-benzothiophen-7-yl]amino]piperidine-1-carboxylate?

The InChIKey is BLPSHHGICMGQJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36F3N3O5S2/c1-31(2,3)42-30(38)37-16-13-19(14-17-37)36-23-9-6-8-21-26(27(32)29(33)34)25(43-28(21)23)10-7-15-35-22-12-11-20(44(5,39)40)18-24(22)41-4/h6,8-9,11-12,18-19,27,29,35-36H,13-17H2,1-5H3.

What are the key properties of tert-butyl 4-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-3-(1,2,2-trifluoroethyl)-1-benzothiophen-7-yl]amino]piperidine-1-carboxylate?

tert-butyl 4-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-3-(1,2,2-trifluoroethyl)-1-benzothiophen-7-yl]amino]piperidine-1-carboxylate has a molecular weight of 651.77 g/mol, XLogP of 6.86, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-3-(1,2,2-trifluoroethyl)-1-benzothiophen-7-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 175558092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).