2-[(4S)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]-N-[3-(trifluoromethyl)phenyl]acetamide

C17H18F3N2OS+ — CID 8999626

IUPAC2-[(4S)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
SMILESC[C@H]1c2ccsc2CC[NH+]1CC(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H17F3N2OS/c1-11-14-6-8-24-15(14)5-7-22(11)10-16(23)21-13-4-2-3-12(9-13)17(18,19)20/h2-4,6,8-9,11H,5,7,10H2,1H3,(H,21,23)/p+1/t11-/m0/s1
InChIKeyZQZAGOHJSPXGDZ-NSHDSACASA-O
MW355.41 g/mol
LogP2.91
Rot. Bonds3

About 2-[(4S)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]-N-[3-(trifluoromethyl)phenyl]acetamide

2-[(4S)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]-N-[3-(trifluoromethyl)phenyl]acetamide (PubChem CID 8999626) has the molecular formula C17H18F3N2OS+ and a molecular weight of 355.41 g/mol. Its IUPAC name is 2-[(4S)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]-N-[3-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[(4S)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
PubChem CID8999626
Molecular FormulaC17H18F3N2OS+
Molecular Weight355.41 g/mol
Exact Mass355.11
IUPAC Name2-[(4S)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
SMILESC[C@H]1c2ccsc2CC[NH+]1CC(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H17F3N2OS/c1-11-14-6-8-24-15(14)5-7-22(11)10-16(23)21-13-4-2-3-12(9-13)17(18,19)20/h2-4,6,8-9,11H,5,7,10H2,1H3,(H,21,23)/p+1/t11-/m0/s1
InChIKeyZQZAGOHJSPXGDZ-NSHDSACASA-O
XLogP2.91
TPSA33.54 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.41
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 2-[(4S)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]-N-[3-(trifluoromethyl)phenyl]acetamide with MolForge

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Related Compounds

N-(3-methoxyphenyl)-2-[(4S)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]acetamide
CID 8999717
N-(3,5-dimethylphenyl)-2-[(4R)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]acetamide
CID 8999842
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-[2,6-di(propan-2-yl)phenyl]-2-[(4S)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]acetamide
CID 9000098
N-(2,3-dichlorophenyl)-2-[(4S)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]acetamide
CID 8999932
N-(2-acetylphenyl)-2-[(4S)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]acetamide
CID 9000226
2-[4-(thiophen-2-ylmethyl)piperazine-1,4-diium-1-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 8720454
2-[(4R)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]-N-[(1S)-1-phenylethyl]acetamide
CID 8999883
2-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 7345527
2-(azepan-1-ium-1-yl)-N-[3-(trifluoromethyl)phenyl]acetamide
CID 8895949
N-(3-chloro-2-methylphenyl)-2-[[2-[(4R)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]acetyl]amino]acetamide
CID 9000716
N-(3-methylphenyl)-2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1,4-diium-1-yl]acetamide
CID 9435502

Frequently Asked Questions

What is the IUPAC name of 2-[(4S)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]-N-[3-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-[(4S)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]-N-[3-(trifluoromethyl)phenyl]acetamide (CID 8999626) is 2-[(4S)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]-N-[3-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-[(4S)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]-N-[3-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-[(4S)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]-N-[3-(trifluoromethyl)phenyl]acetamide is C[C@H]1c2ccsc2CC[NH+]1CC(=O)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-[(4S)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]-N-[3-(trifluoromethyl)phenyl]acetamide?
The InChIKey is ZQZAGOHJSPXGDZ-NSHDSACASA-O. The full InChI is InChI=1S/C17H17F3N2OS/c1-11-14-6-8-24-15(14)5-7-22(11)10-16(23)21-13-4-2-3-12(9-13)17(18,19)20/h2-4,6,8-9,11H,5,7,10H2,1H3,(H,21,23)/p+1/t11-/m0/s1.
What are the key properties of 2-[(4S)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]-N-[3-(trifluoromethyl)phenyl]acetamide?
2-[(4S)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]-N-[3-(trifluoromethyl)phenyl]acetamide has a molecular weight of 355.41 g/mol, XLogP of 2.91, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]-N-[3-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 8999626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).