tert-butyl-[2-[(4S)-4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]azanium

C19H24FN2OS+ — CID 7356618

IUPACtert-butyl-[2-[(4S)-4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]azanium
SMILESCC(C)(C)[NH2+]CC(=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/p+1/t18-/m0/s1
InChIKeyAIWIJXVPJGLYAC-SFHVURJKSA-O
MW347.48 g/mol
LogP2.72
Rot. Bonds3

About tert-butyl-[2-[(4S)-4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]azanium

tert-butyl-[2-[(4S)-4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]azanium (PubChem CID 7356618) has the molecular formula C19H24FN2OS+ and a molecular weight of 347.48 g/mol. Its IUPAC name is tert-butyl-[2-[(4S)-4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]azanium.

Molecular Properties

Compound Nametert-butyl-[2-[(4S)-4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]azanium
PubChem CID7356618
Molecular FormulaC19H24FN2OS+
Molecular Weight347.48 g/mol
Exact Mass347.16
IUPAC Nametert-butyl-[2-[(4S)-4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]azanium
SMILESCC(C)(C)[NH2+]CC(=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/p+1/t18-/m0/s1
InChIKeyAIWIJXVPJGLYAC-SFHVURJKSA-O
XLogP2.72
TPSA36.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.48
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

tert-butyl-[2-[(4S)-4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]azanium
CID 7347828
2-(tert-butylamino)-1-[(4R)-4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
CID 811400
[2-[(4R)-4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-(2-methoxyethyl)azanium
CID 7337769
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
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
1-[(4R)-4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-(propylamino)ethanone
CID 7249091
N-tert-butyl-4-fluoro-N-[2-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzenesulfonamide
CID 3661850
N-cyclopropyl-N-[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]propanamide
CID 5125005
N-cyclopropyl-N-[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-methylpropanamide
CID 4544921
(4-fluorophenyl)-[(4R)-4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methanone
CID 7286434
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

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[2-[(4S)-4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]azanium?
The IUPAC name of tert-butyl-[2-[(4S)-4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]azanium (CID 7356618) is tert-butyl-[2-[(4S)-4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]azanium.
What is the SMILES notation for tert-butyl-[2-[(4S)-4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]azanium?
The canonical SMILES for tert-butyl-[2-[(4S)-4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]azanium is CC(C)(C)[NH2+]CC(=O)N1CCc2sccc2[C@@H]1c1ccc(F)cc1.
What is the InChIKey of tert-butyl-[2-[(4S)-4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]azanium?
The InChIKey is AIWIJXVPJGLYAC-SFHVURJKSA-O. 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/p+1/t18-/m0/s1.
What are the key properties of tert-butyl-[2-[(4S)-4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]azanium?
tert-butyl-[2-[(4S)-4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]azanium has a molecular weight of 347.48 g/mol, XLogP of 2.72, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[2-[(4S)-4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]azanium is sourced from PubChem (CID 7356618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).