N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-2-chloro-1-benzothiophene-5-carboxamide

C15H15ClN2OS — CID 90872241

IUPACN-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-2-chloro-1-benzothiophene-5-carboxamide
SMILESO=C(N[C@@H]1C[C@H]2CC[C@@H]1N2)c1ccc2sc(Cl)cc2c1
InChIInChI=1S/C15H15ClN2OS/c16-14-6-9-5-8(1-4-13(9)20-14)15(19)18-12-7-10-2-3-11(12)17-10/h1,4-6,10-12,17H,2-3,7H2,(H,18,19)/t10-,11+,12-/m1/s1
InChIKeyXXHGTSJJLNUUJQ-GRYCIOLGSA-N
MW306.82 g/mol
LogP3.18
Rot. Bonds2

About N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-2-chloro-1-benzothiophene-5-carboxamide

N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-2-chloro-1-benzothiophene-5-carboxamide (PubChem CID 90872241) has the molecular formula C15H15ClN2OS and a molecular weight of 306.82 g/mol. Its IUPAC name is N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-2-chloro-1-benzothiophene-5-carboxamide.

Molecular Properties

Compound NameN-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-2-chloro-1-benzothiophene-5-carboxamide
PubChem CID90872241
Molecular FormulaC15H15ClN2OS
Molecular Weight306.82 g/mol
Exact Mass306.06
IUPAC NameN-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-2-chloro-1-benzothiophene-5-carboxamide
SMILESO=C(N[C@@H]1C[C@H]2CC[C@@H]1N2)c1ccc2sc(Cl)cc2c1
InChIInChI=1S/C15H15ClN2OS/c16-14-6-9-5-8(1-4-13(9)20-14)15(19)18-12-7-10-2-3-11(12)17-10/h1,4-6,10-12,17H,2-3,7H2,(H,18,19)/t10-,11+,12-/m1/s1
InChIKeyXXHGTSJJLNUUJQ-GRYCIOLGSA-N
XLogP3.18
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.82
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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-ethenyl-1-benzothiophene-6-carboxamide
CID 10266720
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]-2,1-benzothiazole-5-carboxamide
CID 91359908
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]-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
N-(7-azabicyclo[2.2.1]heptan-2-yl)-2-chloroindolizine-6-carboxamide
CID 22565743
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-phenylsulfanyl-1,3-benzothiazole-6-carboxamide
CID 10068424
N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-2-(2-oxopiperidin-1-yl)-1-benzothiophene-6-carboxamide
CID 90880019
N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-2-(aziridine-1-carbonyl)-1-benzofuran-5-carboxamide
CID 11723831

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-2-chloro-1-benzothiophene-5-carboxamide?
The IUPAC name of N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-2-chloro-1-benzothiophene-5-carboxamide (CID 90872241) is N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-2-chloro-1-benzothiophene-5-carboxamide.
What is the SMILES notation for N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-2-chloro-1-benzothiophene-5-carboxamide?
The canonical SMILES for N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-2-chloro-1-benzothiophene-5-carboxamide is O=C(N[C@@H]1C[C@H]2CC[C@@H]1N2)c1ccc2sc(Cl)cc2c1.
What is the InChIKey of N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-2-chloro-1-benzothiophene-5-carboxamide?
The InChIKey is XXHGTSJJLNUUJQ-GRYCIOLGSA-N. The full InChI is InChI=1S/C15H15ClN2OS/c16-14-6-9-5-8(1-4-13(9)20-14)15(19)18-12-7-10-2-3-11(12)17-10/h1,4-6,10-12,17H,2-3,7H2,(H,18,19)/t10-,11+,12-/m1/s1.
What are the key properties of N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-2-chloro-1-benzothiophene-5-carboxamide?
N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-2-chloro-1-benzothiophene-5-carboxamide has a molecular weight of 306.82 g/mol, XLogP of 3.18, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-2-chloro-1-benzothiophene-5-carboxamide is sourced from PubChem (CID 90872241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).