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

C18H17F3N2O3S — CID 91544391

IUPAC2,2,2-trifluoroethyl 5-[[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]carbamoyl]-1-benzothiophene-2-carboxylate
SMILESO=C(N[C@@H]1C[C@H]2CC[C@@H]1N2)c1ccc2sc(C(=O)OCC(F)(F)F)cc2c1
InChIInChI=1S/C18H17F3N2O3S/c19-18(20,21)8-26-17(25)15-6-10-5-9(1-4-14(10)27-15)16(24)23-13-7-11-2-3-12(13)22-11/h1,4-6,11-13,22H,2-3,7-8H2,(H,23,24)/t11-,12+,13-/m1/s1
InChIKeyOQORKOHDIFOHAZ-FRRDWIJNSA-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-2-carboxylate

2,2,2-trifluoroethyl 5-[[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]carbamoyl]-1-benzothiophene-2-carboxylate (PubChem CID 91544391) 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-2-carboxylate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 5-[[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]carbamoyl]-1-benzothiophene-2-carboxylate
PubChem CID91544391
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-2-carboxylate
SMILESO=C(N[C@@H]1C[C@H]2CC[C@@H]1N2)c1ccc2sc(C(=O)OCC(F)(F)F)cc2c1
InChIInChI=1S/C18H17F3N2O3S/c19-18(20,21)8-26-17(25)15-6-10-5-9(1-4-14(10)27-15)16(24)23-13-7-11-2-3-12(13)22-11/h1,4-6,11-13,22H,2-3,7-8H2,(H,23,24)/t11-,12+,13-/m1/s1
InChIKeyOQORKOHDIFOHAZ-FRRDWIJNSA-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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,2,2-trifluoroethyl 5-[[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]carbamoyl]-1-benzothiophene-3-carboxylate
CID 91492705
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-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-2-ethenyl-1-benzothiophene-6-carboxamide
CID 10266720
N-(7-azabicyclo[2.2.1]heptan-2-yl)-8-methoxynaphthalene-2-carboxamide
CID 22243407
methyl 6-[[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]carbamoyl]thieno[3,2-c]pyridine-2-carboxylate
CID 91092747
N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-5-chloronaphthalene-2-carboxamide
CID 23598729
N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-2,1-benzothiazole-5-carboxamide
CID 91359908
N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-2-phenylsulfanyl-1,3-benzothiazole-6-carboxamide
CID 10068424
4-(4-aminophenoxy)-N-(7-azabicyclo[2.2.1]heptan-2-yl)benzamide
CID 85078315
N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-1,3-benzodioxole-5-carboxamide
CID 45087059
N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-2-sulfanyl-1-benzofuran-5-carboxamide
CID 91358573

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-2-carboxylate?
The IUPAC name of 2,2,2-trifluoroethyl 5-[[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]carbamoyl]-1-benzothiophene-2-carboxylate (CID 91544391) is 2,2,2-trifluoroethyl 5-[[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]carbamoyl]-1-benzothiophene-2-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-2-carboxylate?
The canonical SMILES for 2,2,2-trifluoroethyl 5-[[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]carbamoyl]-1-benzothiophene-2-carboxylate is O=C(N[C@@H]1C[C@H]2CC[C@@H]1N2)c1ccc2sc(C(=O)OCC(F)(F)F)cc2c1.
What is the InChIKey of 2,2,2-trifluoroethyl 5-[[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]carbamoyl]-1-benzothiophene-2-carboxylate?
The InChIKey is OQORKOHDIFOHAZ-FRRDWIJNSA-N. The full InChI is InChI=1S/C18H17F3N2O3S/c19-18(20,21)8-26-17(25)15-6-10-5-9(1-4-14(10)27-15)16(24)23-13-7-11-2-3-12(13)22-11/h1,4-6,11-13,22H,2-3,7-8H2,(H,23,24)/t11-,12+,13-/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-2-carboxylate?
2,2,2-trifluoroethyl 5-[[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]carbamoyl]-1-benzothiophene-2-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-2-carboxylate is sourced from PubChem (CID 91544391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).