N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-3-(3-oxothiomorpholin-4-yl)-1-benzothiophene-5-carboxamide

C19H21N3O2S2 — CID 90746856

IUPACN-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-3-(3-oxothiomorpholin-4-yl)-1-benzothiophene-5-carboxamide
SMILESO=C(N[C@@H]1C[C@H]2CC[C@@H]1N2)c1ccc2scc(N3CCSCC3=O)c2c1
InChIInChI=1S/C19H21N3O2S2/c23-18-10-25-6-5-22(18)16-9-26-17-4-1-11(7-13(16)17)19(24)21-15-8-12-2-3-14(15)20-12/h1,4,7,9,12,14-15,20H,2-3,5-6,8,10H2,(H,21,24)/t12-,14+,15-/m1/s1
InChIKeySCUOUIXIQKTPBW-VHDGCEQUSA-N
MW387.53 g/mol
LogP2.60
Rot. Bonds3

About N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-3-(3-oxothiomorpholin-4-yl)-1-benzothiophene-5-carboxamide

N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-3-(3-oxothiomorpholin-4-yl)-1-benzothiophene-5-carboxamide (PubChem CID 90746856) has the molecular formula C19H21N3O2S2 and a molecular weight of 387.53 g/mol. Its IUPAC name is N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-3-(3-oxothiomorpholin-4-yl)-1-benzothiophene-5-carboxamide.

Molecular Properties

Compound NameN-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-3-(3-oxothiomorpholin-4-yl)-1-benzothiophene-5-carboxamide
PubChem CID90746856
Molecular FormulaC19H21N3O2S2
Molecular Weight387.53 g/mol
Exact Mass387.11
IUPAC NameN-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-3-(3-oxothiomorpholin-4-yl)-1-benzothiophene-5-carboxamide
SMILESO=C(N[C@@H]1C[C@H]2CC[C@@H]1N2)c1ccc2scc(N3CCSCC3=O)c2c1
InChIInChI=1S/C19H21N3O2S2/c23-18-10-25-6-5-22(18)16-9-26-17-4-1-11(7-13(16)17)19(24)21-15-8-12-2-3-14(15)20-12/h1,4,7,9,12,14-15,20H,2-3,5-6,8,10H2,(H,21,24)/t12-,14+,15-/m1/s1
InChIKeySCUOUIXIQKTPBW-VHDGCEQUSA-N
XLogP2.60
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.53
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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)furo[2,3-c]pyridine-5-carboxamide
CID 90988866
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
N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-2-(2-oxopiperidin-1-yl)-1-benzothiophene-6-carboxamide
CID 90880019
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]-3-piperidin-1-yl-1-benzofuran-5-carboxamide
CID 91253874
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-ethenyl-1-benzothiophene-6-carboxamide
CID 10266720
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]-3-methyl-2H-indazole-5-carboxamide
CID 10084500
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]-3-(3-oxothiomorpholin-4-yl)-1-benzothiophene-5-carboxamide?
The IUPAC name of N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-3-(3-oxothiomorpholin-4-yl)-1-benzothiophene-5-carboxamide (CID 90746856) is N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-3-(3-oxothiomorpholin-4-yl)-1-benzothiophene-5-carboxamide.
What is the SMILES notation for N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-3-(3-oxothiomorpholin-4-yl)-1-benzothiophene-5-carboxamide?
The canonical SMILES for N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-3-(3-oxothiomorpholin-4-yl)-1-benzothiophene-5-carboxamide is O=C(N[C@@H]1C[C@H]2CC[C@@H]1N2)c1ccc2scc(N3CCSCC3=O)c2c1.
What is the InChIKey of N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-3-(3-oxothiomorpholin-4-yl)-1-benzothiophene-5-carboxamide?
The InChIKey is SCUOUIXIQKTPBW-VHDGCEQUSA-N. The full InChI is InChI=1S/C19H21N3O2S2/c23-18-10-25-6-5-22(18)16-9-26-17-4-1-11(7-13(16)17)19(24)21-15-8-12-2-3-14(15)20-12/h1,4,7,9,12,14-15,20H,2-3,5-6,8,10H2,(H,21,24)/t12-,14+,15-/m1/s1.
What are the key properties of N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-3-(3-oxothiomorpholin-4-yl)-1-benzothiophene-5-carboxamide?
N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-3-(3-oxothiomorpholin-4-yl)-1-benzothiophene-5-carboxamide has a molecular weight of 387.53 g/mol, XLogP of 2.60, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-3-(3-oxothiomorpholin-4-yl)-1-benzothiophene-5-carboxamide is sourced from PubChem (CID 90746856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).