2-(tert-butylamino)-1-[(4R)-4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone

C19H23FN2OS — CID 811400

IUPAC2-(tert-butylamino)-1-[(4R)-4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
SMILESCC(C)(C)NCC(=O)N1CCc2sccc2[C@H]1c1ccc(F)cc1
InChIInChI=1S/C19H23FN2OS/c1-19(2,3)21-12-17(23)22-10-8-16-15(9-11-24-16)18(22)13-4-6-14(20)7-5-13/h4-7,9,11,18,21H,8,10,12H2,1-3H3/t18-/m1/s1
InChIKeyAIWIJXVPJGLYAC-GOSISDBHSA-N
MW346.47 g/mol
LogP3.75
Rot. Bonds3

About 2-(tert-butylamino)-1-[(4R)-4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone

2-(tert-butylamino)-1-[(4R)-4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone (PubChem CID 811400) has the molecular formula C19H23FN2OS and a molecular weight of 346.47 g/mol. Its IUPAC name is 2-(tert-butylamino)-1-[(4R)-4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone.

Molecular Properties

Compound Name2-(tert-butylamino)-1-[(4R)-4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
PubChem CID811400
Molecular FormulaC19H23FN2OS
Molecular Weight346.47 g/mol
Exact Mass346.15
IUPAC Name2-(tert-butylamino)-1-[(4R)-4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
SMILESCC(C)(C)NCC(=O)N1CCc2sccc2[C@H]1c1ccc(F)cc1
InChIInChI=1S/C19H23FN2OS/c1-19(2,3)21-12-17(23)22-10-8-16-15(9-11-24-16)18(22)13-4-6-14(20)7-5-13/h4-7,9,11,18,21H,8,10,12H2,1-3H3/t18-/m1/s1
InChIKeyAIWIJXVPJGLYAC-GOSISDBHSA-N
XLogP3.75
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.47
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(tert-butylamino)-1-[(4R)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
CID 7283208
2-(tert-butylamino)-1-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
CID 4222304
1-[(4R)-4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-(propylamino)ethanone
CID 7249091
tert-butyl-[2-[(4S)-4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]azanium
CID 7356618
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
2-(tert-butylamino)-1-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone
CID 112723931
1-[4-(4-tert-butylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-(propylamino)ethanone
CID 3430392
N,4-ditert-butyl-N-[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide
CID 4544001
(E)-N-tert-butyl-N-[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-phenylprop-2-enamide
CID 6176852
1-[4-(4-tert-butylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-(2-methylpropylamino)ethanone
CID 3644317
[2-[(4R)-4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-(2-methoxyethyl)azanium
CID 7337769

Frequently Asked Questions

What is the IUPAC name of 2-(tert-butylamino)-1-[(4R)-4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone?
The IUPAC name of 2-(tert-butylamino)-1-[(4R)-4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone (CID 811400) is 2-(tert-butylamino)-1-[(4R)-4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone.
What is the SMILES notation for 2-(tert-butylamino)-1-[(4R)-4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone?
The canonical SMILES for 2-(tert-butylamino)-1-[(4R)-4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone is CC(C)(C)NCC(=O)N1CCc2sccc2[C@H]1c1ccc(F)cc1.
What is the InChIKey of 2-(tert-butylamino)-1-[(4R)-4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone?
The InChIKey is AIWIJXVPJGLYAC-GOSISDBHSA-N. The full InChI is InChI=1S/C19H23FN2OS/c1-19(2,3)21-12-17(23)22-10-8-16-15(9-11-24-16)18(22)13-4-6-14(20)7-5-13/h4-7,9,11,18,21H,8,10,12H2,1-3H3/t18-/m1/s1.
What are the key properties of 2-(tert-butylamino)-1-[(4R)-4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone?
2-(tert-butylamino)-1-[(4R)-4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone has a molecular weight of 346.47 g/mol, XLogP of 3.75, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(tert-butylamino)-1-[(4R)-4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone is sourced from PubChem (CID 811400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).