2,2,2-trifluoroethyl 5-[[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]carbamoyl]-1-benzothiophene-3-carboxylate

C18H17F3N2O3S — CID 91492705

IUPAC2,2,2-trifluoroethyl 5-[[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]carbamoyl]-1-benzothiophene-3-carboxylate
SMILESO=C(N[C@@H]1C[C@H]2CC[C@@H]1N2)c1ccc2scc(C(=O)OCC(F)(F)F)c2c1
InChIInChI=1S/C18H17F3N2O3S/c19-18(20,21)8-26-17(25)12-7-27-15-4-1-9(5-11(12)15)16(24)23-14-6-10-2-3-13(14)22-10/h1,4-5,7,10,13-14,22H,2-3,6,8H2,(H,23,24)/t10-,13+,14-/m1/s1
InChIKeyGRQDEFNPEDHXEW-DDTOSNHZSA-N
MW398.41 g/mol
LogP3.24
Rot. Bonds4

About 2,2,2-trifluoroethyl 5-[[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]carbamoyl]-1-benzothiophene-3-carboxylate

2,2,2-trifluoroethyl 5-[[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]carbamoyl]-1-benzothiophene-3-carboxylate (PubChem CID 91492705) has the molecular formula C18H17F3N2O3S and a molecular weight of 398.41 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 5-[[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]carbamoyl]-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 5-[[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]carbamoyl]-1-benzothiophene-3-carboxylate
PubChem CID91492705
Molecular FormulaC18H17F3N2O3S
Molecular Weight398.41 g/mol
Exact Mass398.09
IUPAC Name2,2,2-trifluoroethyl 5-[[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]carbamoyl]-1-benzothiophene-3-carboxylate
SMILESO=C(N[C@@H]1C[C@H]2CC[C@@H]1N2)c1ccc2scc(C(=O)OCC(F)(F)F)c2c1
InChIInChI=1S/C18H17F3N2O3S/c19-18(20,21)8-26-17(25)12-7-27-15-4-1-9(5-11(12)15)16(24)23-14-6-10-2-3-13(14)22-10/h1,4-5,7,10,13-14,22H,2-3,6,8H2,(H,23,24)/t10-,13+,14-/m1/s1
InChIKeyGRQDEFNPEDHXEW-DDTOSNHZSA-N
XLogP3.24
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.41
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2,2,2-trifluoroethyl 5-[[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]carbamoyl]-1-benzothiophene-2-carboxylate
CID 91544391
N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-3-(4-methyl-2-oxopiperazin-1-yl)-1-benzothiophene-5-carboxamide
CID 90874729
N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-3-(3-oxothiomorpholin-4-yl)-1-benzothiophene-5-carboxamide
CID 90746856
N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-2-chloro-1-benzothiophene-5-carboxamide
CID 90872241
3-amino-N-[(2R)-7-azabicyclo[2.2.1]heptan-2-yl]-4-hydroxybenzamide
CID 59059436
N-(7-azabicyclo[2.2.1]heptan-2-yl)-8-methoxynaphthalene-2-carboxamide
CID 22243407
N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-2,1-benzothiazole-5-carboxamide
CID 91359908
3-acetyl-N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-1-benzofuran-5-carboxamide
CID 90841268
propan-2-yl 5-[[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]carbamoyl]-1-benzofuran-3-carboxylate
CID 91012469
N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-2H-indazole-5-carboxamide
CID 10084500
N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-3-iodo-1-benzofuran-5-carboxamide
CID 90847887
N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-1,3-benzodioxole-5-carboxamide
CID 45087059

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl 5-[[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]carbamoyl]-1-benzothiophene-3-carboxylate?
The IUPAC name of 2,2,2-trifluoroethyl 5-[[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]carbamoyl]-1-benzothiophene-3-carboxylate (CID 91492705) is 2,2,2-trifluoroethyl 5-[[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]carbamoyl]-1-benzothiophene-3-carboxylate.
What is the SMILES notation for 2,2,2-trifluoroethyl 5-[[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]carbamoyl]-1-benzothiophene-3-carboxylate?
The canonical SMILES for 2,2,2-trifluoroethyl 5-[[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]carbamoyl]-1-benzothiophene-3-carboxylate is O=C(N[C@@H]1C[C@H]2CC[C@@H]1N2)c1ccc2scc(C(=O)OCC(F)(F)F)c2c1.
What is the InChIKey of 2,2,2-trifluoroethyl 5-[[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]carbamoyl]-1-benzothiophene-3-carboxylate?
The InChIKey is GRQDEFNPEDHXEW-DDTOSNHZSA-N. The full InChI is InChI=1S/C18H17F3N2O3S/c19-18(20,21)8-26-17(25)12-7-27-15-4-1-9(5-11(12)15)16(24)23-14-6-10-2-3-13(14)22-10/h1,4-5,7,10,13-14,22H,2-3,6,8H2,(H,23,24)/t10-,13+,14-/m1/s1.
What are the key properties of 2,2,2-trifluoroethyl 5-[[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]carbamoyl]-1-benzothiophene-3-carboxylate?
2,2,2-trifluoroethyl 5-[[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]carbamoyl]-1-benzothiophene-3-carboxylate has a molecular weight of 398.41 g/mol, XLogP of 3.24, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl 5-[[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]carbamoyl]-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 91492705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).