2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-1-[(4R)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone

C22H25NOS — CID 98613320

IUPAC2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-1-[(4R)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
SMILESO=C(C[C@@H]1C[C@H]2CC[C@H]1C2)N1CCc2sccc2[C@H]1c1ccccc1
InChIInChI=1S/C22H25NOS/c24-21(14-18-13-15-6-7-17(18)12-15)23-10-8-20-19(9-11-25-20)22(23)16-4-2-1-3-5-16/h1-5,9,11,15,17-18,22H,6-8,10,12-14H2/t15-,17-,18-,22+/m0/s1
InChIKeyIRVYYJQZXYIVKJ-ABXWHYIOSA-N
MW351.51 g/mol
LogP5.05
Rot. Bonds3

About 2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-1-[(4R)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone

2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-1-[(4R)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone (PubChem CID 98613320) has the molecular formula C22H25NOS and a molecular weight of 351.51 g/mol. Its IUPAC name is 2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-1-[(4R)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone.

Molecular Properties

Compound Name2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-1-[(4R)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
PubChem CID98613320
Molecular FormulaC22H25NOS
Molecular Weight351.51 g/mol
Exact Mass351.17
IUPAC Name2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-1-[(4R)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
SMILESO=C(C[C@@H]1C[C@H]2CC[C@H]1C2)N1CCc2sccc2[C@H]1c1ccccc1
InChIInChI=1S/C22H25NOS/c24-21(14-18-13-15-6-7-17(18)12-15)23-10-8-20-19(9-11-25-20)22(23)16-4-2-1-3-5-16/h1-5,9,11,15,17-18,22H,6-8,10,12-14H2/t15-,17-,18-,22+/m0/s1
InChIKeyIRVYYJQZXYIVKJ-ABXWHYIOSA-N
XLogP5.05
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.51
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-1-[(4R)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone with MolForge

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Related Compounds

N-cyclopropyl-N-[2-oxo-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]acetamide
CID 3981123
3-cyclopropyl-1-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propan-1-one
CID 157330054
1-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-phenylsulfanylethanone
CID 55429579
3-cyclopentyl-1-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propan-1-one
CID 18093663
1-[2-oxo-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 119909062
2-(2-methoxyethylamino)-1-[(4S)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
CID 7495269
N-cyclopropyl-N-[2-oxo-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]butanamide
CID 3918492
2-[benzyl(methyl)amino]-1-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone
CID 47052994
N,N-dibenzyl-4-oxo-4-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)butanamide
CID 67357373
2-[3-oxo-3-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propyl]isoindole-1,3-dione
CID 17467414
3-[2-oxo-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-1,3-thiazolidin-2-one
CID 18093681
4-methyl-3-[2-oxo-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-1,3-thiazol-2-one
CID 17492440

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-1-[(4R)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone?
The IUPAC name of 2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-1-[(4R)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone (CID 98613320) is 2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-1-[(4R)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone.
What is the SMILES notation for 2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-1-[(4R)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone?
The canonical SMILES for 2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-1-[(4R)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone is O=C(C[C@@H]1C[C@H]2CC[C@H]1C2)N1CCc2sccc2[C@H]1c1ccccc1.
What is the InChIKey of 2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-1-[(4R)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone?
The InChIKey is IRVYYJQZXYIVKJ-ABXWHYIOSA-N. The full InChI is InChI=1S/C22H25NOS/c24-21(14-18-13-15-6-7-17(18)12-15)23-10-8-20-19(9-11-25-20)22(23)16-4-2-1-3-5-16/h1-5,9,11,15,17-18,22H,6-8,10,12-14H2/t15-,17-,18-,22+/m0/s1.
What are the key properties of 2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-1-[(4R)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone?
2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-1-[(4R)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone has a molecular weight of 351.51 g/mol, XLogP of 5.05, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-1-[(4R)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone is sourced from PubChem (CID 98613320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).