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

C19H25N2O3S+ — CID 9000748

IUPACN-[2-(2-methoxyphenoxy)ethyl]-2-[(4S)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]acetamide
SMILESCOc1ccccc1OCCNC(=O)C[NH+]1CCc2sccc2[C@@H]1C
InChIInChI=1S/C19H24N2O3S/c1-14-15-8-12-25-18(15)7-10-21(14)13-19(22)20-9-11-24-17-6-4-3-5-16(17)23-2/h3-6,8,12,14H,7,9-11,13H2,1-2H3,(H,20,22)/p+1/t14-/m0/s1
InChIKeyRKBLKTIHCAGXLJ-AWEZNQCLSA-O
MW361.49 g/mol
LogP1.45
Rot. Bonds7

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

N-[2-(2-methoxyphenoxy)ethyl]-2-[(4S)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]acetamide (PubChem CID 9000748) has the molecular formula C19H25N2O3S+ and a molecular weight of 361.49 g/mol. Its IUPAC name is N-[2-(2-methoxyphenoxy)ethyl]-2-[(4S)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]acetamide.

Molecular Properties

Compound NameN-[2-(2-methoxyphenoxy)ethyl]-2-[(4S)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]acetamide
PubChem CID9000748
Molecular FormulaC19H25N2O3S+
Molecular Weight361.49 g/mol
Exact Mass361.16
IUPAC NameN-[2-(2-methoxyphenoxy)ethyl]-2-[(4S)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]acetamide
SMILESCOc1ccccc1OCCNC(=O)C[NH+]1CCc2sccc2[C@@H]1C
InChIInChI=1S/C19H24N2O3S/c1-14-15-8-12-25-18(15)7-10-21(14)13-19(22)20-9-11-24-17-6-4-3-5-16(17)23-2/h3-6,8,12,14H,7,9-11,13H2,1-2H3,(H,20,22)/p+1/t14-/m0/s1
InChIKeyRKBLKTIHCAGXLJ-AWEZNQCLSA-O
XLogP1.45
TPSA52.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.49
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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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
2-[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]-N-[2-(2-methoxyphenoxy)ethyl]acetamide
CID 8540592
methyl (3R)-2-[2-[2-(2-methoxyphenoxy)ethylamino]-2-oxoethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate
CID 8693738
N-(2-acetylphenyl)-2-[(4S)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]acetamide
CID 9000226
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-(cyclopentylcarbamoyl)-2-[(4R)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]acetamide
CID 9000241
N-(3,5-dimethylphenyl)-2-[(4R)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]acetamide
CID 8999842
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-(2-methoxyphenoxy)ethyl]-2-methylpropanamide
CID 113099759
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
cis-[2-[2-(2-methoxyphenoxy)ethylamino]-2-oxoethyl] (1R,2S)-2-methylcyclopropane-1-carboxylate
CID 9230441

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-methoxyphenoxy)ethyl]-2-[(4S)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]acetamide?
The IUPAC name of N-[2-(2-methoxyphenoxy)ethyl]-2-[(4S)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]acetamide (CID 9000748) is N-[2-(2-methoxyphenoxy)ethyl]-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-(2-methoxyphenoxy)ethyl]-2-[(4S)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]acetamide?
The canonical SMILES for N-[2-(2-methoxyphenoxy)ethyl]-2-[(4S)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]acetamide is COc1ccccc1OCCNC(=O)C[NH+]1CCc2sccc2[C@@H]1C.
What is the InChIKey of N-[2-(2-methoxyphenoxy)ethyl]-2-[(4S)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]acetamide?
The InChIKey is RKBLKTIHCAGXLJ-AWEZNQCLSA-O. The full InChI is InChI=1S/C19H24N2O3S/c1-14-15-8-12-25-18(15)7-10-21(14)13-19(22)20-9-11-24-17-6-4-3-5-16(17)23-2/h3-6,8,12,14H,7,9-11,13H2,1-2H3,(H,20,22)/p+1/t14-/m0/s1.
What are the key properties of N-[2-(2-methoxyphenoxy)ethyl]-2-[(4S)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]acetamide?
N-[2-(2-methoxyphenoxy)ethyl]-2-[(4S)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]acetamide has a molecular weight of 361.49 g/mol, XLogP of 1.45, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-methoxyphenoxy)ethyl]-2-[(4S)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]acetamide is sourced from PubChem (CID 9000748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).