2-[(4R)-4-cyclopropyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]-N-[(4-fluorophenyl)methyl]acetamide

C19H22FN2OS+ — CID 9002279

IUPAC2-[(4R)-4-cyclopropyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]-N-[(4-fluorophenyl)methyl]acetamide
SMILESO=C(C[NH+]1CCc2sccc2[C@H]1C1CC1)NCc1ccc(F)cc1
InChIInChI=1S/C19H21FN2OS/c20-15-5-1-13(2-6-15)11-21-18(23)12-22-9-7-17-16(8-10-24-17)19(22)14-3-4-14/h1-2,5-6,8,10,14,19H,3-4,7,9,11-12H2,(H,21,23)/p+1/t19-/m1/s1
InChIKeyVSZQMGODIZTHFY-LJQANCHMSA-O
MW345.46 g/mol
LogP2.10
Rot. Bonds5

About 2-[(4R)-4-cyclopropyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]-N-[(4-fluorophenyl)methyl]acetamide

2-[(4R)-4-cyclopropyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]-N-[(4-fluorophenyl)methyl]acetamide (PubChem CID 9002279) has the molecular formula C19H22FN2OS+ and a molecular weight of 345.46 g/mol. Its IUPAC name is 2-[(4R)-4-cyclopropyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]-N-[(4-fluorophenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[(4R)-4-cyclopropyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]-N-[(4-fluorophenyl)methyl]acetamide
PubChem CID9002279
Molecular FormulaC19H22FN2OS+
Molecular Weight345.46 g/mol
Exact Mass345.14
IUPAC Name2-[(4R)-4-cyclopropyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]-N-[(4-fluorophenyl)methyl]acetamide
SMILESO=C(C[NH+]1CCc2sccc2[C@H]1C1CC1)NCc1ccc(F)cc1
InChIInChI=1S/C19H21FN2OS/c20-15-5-1-13(2-6-15)11-21-18(23)12-22-9-7-17-16(8-10-24-17)19(22)14-3-4-14/h1-2,5-6,8,10,14,19H,3-4,7,9,11-12H2,(H,21,23)/p+1/t19-/m1/s1
InChIKeyVSZQMGODIZTHFY-LJQANCHMSA-O
XLogP2.10
TPSA33.54 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.46
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(4-fluorophenyl)methyl]-2-[(4S)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]acetamide
CID 9000084
N-[(2-chlorophenyl)methyl]-2-[(4S)-4-cyclopropyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]acetamide
CID 9002031
2-[[2-[(4S)-4-cyclopropyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]acetyl]amino]-N-propan-2-ylacetamide
CID 9002933
2-[(4S)-4-cyclopropyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]-N-(4-methylphenyl)acetamide
CID 9001997
N-(4-bromo-2-fluorophenyl)-2-[(4R)-4-cyclopropyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]acetamide
CID 9002033
2-[(4S)-4-cyclopropyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]-N-(2,5-dichlorophenyl)acetamide
CID 9002026
N-[[(2R)-butan-2-yl]carbamoyl]-2-[(4S)-4-cyclopropyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]acetamide
CID 11935573
N-[(4-chlorophenyl)methyl]-2-[(4S)-4-thiophen-2-yl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]acetamide
CID 9128685
2-[(4R)-4-cyclopropyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 9001922
N-(1,3-benzodioxol-5-yl)-2-[(4S)-4-cyclopropyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]acetamide
CID 9002061
N-(3-cyanophenyl)-2-[(4S)-4-cyclopropyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]acetamide
CID 9002056
2-[(4S)-4-cyclopropyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethanone
CID 9002745

Frequently Asked Questions

What is the IUPAC name of 2-[(4R)-4-cyclopropyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]-N-[(4-fluorophenyl)methyl]acetamide?
The IUPAC name of 2-[(4R)-4-cyclopropyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]-N-[(4-fluorophenyl)methyl]acetamide (CID 9002279) is 2-[(4R)-4-cyclopropyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]-N-[(4-fluorophenyl)methyl]acetamide.
What is the SMILES notation for 2-[(4R)-4-cyclopropyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]-N-[(4-fluorophenyl)methyl]acetamide?
The canonical SMILES for 2-[(4R)-4-cyclopropyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]-N-[(4-fluorophenyl)methyl]acetamide is O=C(C[NH+]1CCc2sccc2[C@H]1C1CC1)NCc1ccc(F)cc1.
What is the InChIKey of 2-[(4R)-4-cyclopropyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]-N-[(4-fluorophenyl)methyl]acetamide?
The InChIKey is VSZQMGODIZTHFY-LJQANCHMSA-O. The full InChI is InChI=1S/C19H21FN2OS/c20-15-5-1-13(2-6-15)11-21-18(23)12-22-9-7-17-16(8-10-24-17)19(22)14-3-4-14/h1-2,5-6,8,10,14,19H,3-4,7,9,11-12H2,(H,21,23)/p+1/t19-/m1/s1.
What are the key properties of 2-[(4R)-4-cyclopropyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]-N-[(4-fluorophenyl)methyl]acetamide?
2-[(4R)-4-cyclopropyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]-N-[(4-fluorophenyl)methyl]acetamide has a molecular weight of 345.46 g/mol, XLogP of 2.10, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4R)-4-cyclopropyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]-N-[(4-fluorophenyl)methyl]acetamide is sourced from PubChem (CID 9002279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).