(2S)-2-ethyl-1-[(4S)-4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]hexan-1-one

C21H26FNOS — CID 7361243

IUPAC(2S)-2-ethyl-1-[(4S)-4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]hexan-1-one
SMILESCCCC[C@H](CC)C(=O)N1CCc2sccc2[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C21H26FNOS/c1-3-5-6-15(4-2)21(24)23-13-11-19-18(12-14-25-19)20(23)16-7-9-17(22)10-8-16/h7-10,12,14-15,20H,3-6,11,13H2,1-2H3/t15-,20-/m0/s1
InChIKeyNQMLDWMNLFWKAZ-YWZLYKJASA-N
MW359.51 g/mol
LogP5.58
Rot. Bonds6

About (2S)-2-ethyl-1-[(4S)-4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]hexan-1-one

(2S)-2-ethyl-1-[(4S)-4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]hexan-1-one (PubChem CID 7361243) has the molecular formula C21H26FNOS and a molecular weight of 359.51 g/mol. Its IUPAC name is (2S)-2-ethyl-1-[(4S)-4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]hexan-1-one.

Molecular Properties

Compound Name(2S)-2-ethyl-1-[(4S)-4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]hexan-1-one
PubChem CID7361243
Molecular FormulaC21H26FNOS
Molecular Weight359.51 g/mol
Exact Mass359.17
IUPAC Name(2S)-2-ethyl-1-[(4S)-4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]hexan-1-one
SMILESCCCC[C@H](CC)C(=O)N1CCc2sccc2[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C21H26FNOS/c1-3-5-6-15(4-2)21(24)23-13-11-19-18(12-14-25-19)20(23)16-7-9-17(22)10-8-16/h7-10,12,14-15,20H,3-6,11,13H2,1-2H3/t15-,20-/m0/s1
InChIKeyNQMLDWMNLFWKAZ-YWZLYKJASA-N
XLogP5.58
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.51
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(4R)-4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]pentan-1-one
CID 7226296
1-[(4S)-4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
CID 7409512
1-[(4R)-4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-(propylamino)ethanone
CID 7249091
2-(tert-butylamino)-1-[(4R)-4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
CID 811400
N-butyl-4-chloro-N-[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide
CID 5034422
N-[(2S)-butan-2-yl]-N-[2-[(4R)-4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]butanamide
CID 7265461
tert-butyl-[2-[(4S)-4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]azanium
CID 7356618
N-[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-propylhexanamide
CID 3915347
(2R)-2-ethyl-1-[4-[2-[(4S)-4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]piperazin-1-yl]hexan-1-one
CID 93003740
N-[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-propylnonanamide
CID 5027977
N-butyl-N-[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]octanamide
CID 3626772
(4-fluorophenyl)-[(4R)-4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methanone
CID 7286434

Frequently Asked Questions

What is the IUPAC name of (2S)-2-ethyl-1-[(4S)-4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]hexan-1-one?
The IUPAC name of (2S)-2-ethyl-1-[(4S)-4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]hexan-1-one (CID 7361243) is (2S)-2-ethyl-1-[(4S)-4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]hexan-1-one.
What is the SMILES notation for (2S)-2-ethyl-1-[(4S)-4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]hexan-1-one?
The canonical SMILES for (2S)-2-ethyl-1-[(4S)-4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]hexan-1-one is CCCC[C@H](CC)C(=O)N1CCc2sccc2[C@@H]1c1ccc(F)cc1.
What is the InChIKey of (2S)-2-ethyl-1-[(4S)-4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]hexan-1-one?
The InChIKey is NQMLDWMNLFWKAZ-YWZLYKJASA-N. The full InChI is InChI=1S/C21H26FNOS/c1-3-5-6-15(4-2)21(24)23-13-11-19-18(12-14-25-19)20(23)16-7-9-17(22)10-8-16/h7-10,12,14-15,20H,3-6,11,13H2,1-2H3/t15-,20-/m0/s1.
What are the key properties of (2S)-2-ethyl-1-[(4S)-4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]hexan-1-one?
(2S)-2-ethyl-1-[(4S)-4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]hexan-1-one has a molecular weight of 359.51 g/mol, XLogP of 5.58, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-ethyl-1-[(4S)-4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]hexan-1-one is sourced from PubChem (CID 7361243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).