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

C18H21N2O2S+ — CID 9000226

IUPACN-(2-acetylphenyl)-2-[(4S)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]acetamide
SMILESCC(=O)c1ccccc1NC(=O)C[NH+]1CCc2sccc2[C@@H]1C
InChIInChI=1S/C18H20N2O2S/c1-12-14-8-10-23-17(14)7-9-20(12)11-18(22)19-16-6-4-3-5-15(16)13(2)21/h3-6,8,10,12H,7,9,11H2,1-2H3,(H,19,22)/p+1/t12-/m0/s1
InChIKeyDZTQKQSUIKNJIK-LBPRGKRZSA-O
MW329.44 g/mol
LogP2.09
Rot. Bonds4

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

N-(2-acetylphenyl)-2-[(4S)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]acetamide (PubChem CID 9000226) has the molecular formula C18H21N2O2S+ and a molecular weight of 329.44 g/mol. Its IUPAC name is N-(2-acetylphenyl)-2-[(4S)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]acetamide.

Molecular Properties

Compound NameN-(2-acetylphenyl)-2-[(4S)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]acetamide
PubChem CID9000226
Molecular FormulaC18H21N2O2S+
Molecular Weight329.44 g/mol
Exact Mass329.13
IUPAC NameN-(2-acetylphenyl)-2-[(4S)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]acetamide
SMILESCC(=O)c1ccccc1NC(=O)C[NH+]1CCc2sccc2[C@@H]1C
InChIInChI=1S/C18H20N2O2S/c1-12-14-8-10-23-17(14)7-9-20(12)11-18(22)19-16-6-4-3-5-15(16)13(2)21/h3-6,8,10,12H,7,9,11H2,1-2H3,(H,19,22)/p+1/t12-/m0/s1
InChIKeyDZTQKQSUIKNJIK-LBPRGKRZSA-O
XLogP2.09
TPSA50.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.44
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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-[2,6-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-(4-chloro-2-fluorophenyl)-2-[(4R)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]acetamide
CID 8999938
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
2-[(4R)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]-N-[(1S)-1-phenylethyl]acetamide
CID 8999883
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-(3-methoxyphenyl)-2-[(4S)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]acetamide
CID 8999717
2-[(4S)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 8999626
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-(cyclopentylcarbamoyl)-2-[(4R)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]acetamide
CID 9000241
ethyl 4-cyclopropyl-2-[[2-[(4R)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]acetyl]amino]thiophene-3-carboxylate
CID 9000282
ethyl 4-cyclopropyl-2-[[2-[(4S)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]acetyl]amino]thiophene-3-carboxylate
CID 9000285

Frequently Asked Questions

What is the IUPAC name of N-(2-acetylphenyl)-2-[(4S)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]acetamide?
The IUPAC name of N-(2-acetylphenyl)-2-[(4S)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]acetamide (CID 9000226) is N-(2-acetylphenyl)-2-[(4S)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]acetamide.
What is the SMILES notation for N-(2-acetylphenyl)-2-[(4S)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]acetamide?
The canonical SMILES for N-(2-acetylphenyl)-2-[(4S)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]acetamide is CC(=O)c1ccccc1NC(=O)C[NH+]1CCc2sccc2[C@@H]1C.
What is the InChIKey of N-(2-acetylphenyl)-2-[(4S)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]acetamide?
The InChIKey is DZTQKQSUIKNJIK-LBPRGKRZSA-O. The full InChI is InChI=1S/C18H20N2O2S/c1-12-14-8-10-23-17(14)7-9-20(12)11-18(22)19-16-6-4-3-5-15(16)13(2)21/h3-6,8,10,12H,7,9,11H2,1-2H3,(H,19,22)/p+1/t12-/m0/s1.
What are the key properties of N-(2-acetylphenyl)-2-[(4S)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]acetamide?
N-(2-acetylphenyl)-2-[(4S)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]acetamide has a molecular weight of 329.44 g/mol, XLogP of 2.09, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-acetylphenyl)-2-[(4S)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]acetamide is sourced from PubChem (CID 9000226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).