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

C19H20F3N2O2S+ — CID 9001922

IUPAC2-[(4R)-4-cyclopropyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide
SMILESO=C(C[NH+]1CCc2sccc2[C@H]1C1CC1)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C19H19F3N2O2S/c20-19(21,22)26-14-5-3-13(4-6-14)23-17(25)11-24-9-7-16-15(8-10-27-16)18(24)12-1-2-12/h3-6,8,10,12,18H,1-2,7,9,11H2,(H,23,25)/p+1/t18-/m1/s1
InChIKeyDKUFBLZGZODXGI-GOSISDBHSA-O
MW397.44 g/mol
LogP3.18
Rot. Bonds5

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

2-[(4R)-4-cyclopropyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide (PubChem CID 9001922) has the molecular formula C19H20F3N2O2S+ and a molecular weight of 397.44 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-(trifluoromethoxy)phenyl]acetamide.

Molecular Properties

Compound Name2-[(4R)-4-cyclopropyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide
PubChem CID9001922
Molecular FormulaC19H20F3N2O2S+
Molecular Weight397.44 g/mol
Exact Mass397.12
IUPAC Name2-[(4R)-4-cyclopropyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide
SMILESO=C(C[NH+]1CCc2sccc2[C@H]1C1CC1)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C19H19F3N2O2S/c20-19(21,22)26-14-5-3-13(4-6-14)23-17(25)11-24-9-7-16-15(8-10-27-16)18(24)12-1-2-12/h3-6,8,10,12,18H,1-2,7,9,11H2,(H,23,25)/p+1/t18-/m1/s1
InChIKeyDKUFBLZGZODXGI-GOSISDBHSA-O
XLogP3.18
TPSA42.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.44
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(4-acetamidophenyl)-2-[(4R)-4-cyclopropyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]acetamide
CID 9002242
2-[(4S)-4-cyclopropyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]-N-(4-methylphenyl)acetamide
CID 9001997
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
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-(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-[(4R)-4-cyclopropyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]-N-[(4-fluorophenyl)methyl]acetamide
CID 9002279
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
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
2-(4-methylpiperidin-1-ium-1-yl)-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 7266495
N-[(2-chlorophenyl)methyl]-2-[(4S)-4-cyclopropyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]acetamide
CID 9002031
dimethyl 5-[[2-[(4R)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]acetyl]amino]benzene-1,3-dicarboxylate
CID 9000301
N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[(4S)-4-cyclopropyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]acetamide
CID 9002580

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-(trifluoromethoxy)phenyl]acetamide?
The IUPAC name of 2-[(4R)-4-cyclopropyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide (CID 9001922) is 2-[(4R)-4-cyclopropyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]-N-[4-(trifluoromethoxy)phenyl]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-(trifluoromethoxy)phenyl]acetamide?
The canonical SMILES for 2-[(4R)-4-cyclopropyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide is O=C(C[NH+]1CCc2sccc2[C@H]1C1CC1)Nc1ccc(OC(F)(F)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-(trifluoromethoxy)phenyl]acetamide?
The InChIKey is DKUFBLZGZODXGI-GOSISDBHSA-O. The full InChI is InChI=1S/C19H19F3N2O2S/c20-19(21,22)26-14-5-3-13(4-6-14)23-17(25)11-24-9-7-16-15(8-10-27-16)18(24)12-1-2-12/h3-6,8,10,12,18H,1-2,7,9,11H2,(H,23,25)/p+1/t18-/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-(trifluoromethoxy)phenyl]acetamide?
2-[(4R)-4-cyclopropyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide has a molecular weight of 397.44 g/mol, XLogP of 3.18, 5 rotatable bonds, 2 hydrogen bond donors, and 3 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-(trifluoromethoxy)phenyl]acetamide is sourced from PubChem (CID 9001922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).