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

C17H20FN2OS+ — CID 9000084

IUPACN-[(4-fluorophenyl)methyl]-2-[(4S)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]acetamide
SMILESC[C@H]1c2ccsc2CC[NH+]1CC(=O)NCc1ccc(F)cc1
InChIInChI=1S/C17H19FN2OS/c1-12-15-7-9-22-16(15)6-8-20(12)11-17(21)19-10-13-2-4-14(18)5-3-13/h2-5,7,9,12H,6,8,10-11H2,1H3,(H,19,21)/p+1/t12-/m0/s1
InChIKeyKSOYWSOWHAUVPJ-LBPRGKRZSA-O
MW319.42 g/mol
LogP1.71
Rot. Bonds4

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

N-[(4-fluorophenyl)methyl]-2-[(4S)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]acetamide (PubChem CID 9000084) has the molecular formula C17H20FN2OS+ and a molecular weight of 319.42 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-2-[(4S)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]acetamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-2-[(4S)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]acetamide
PubChem CID9000084
Molecular FormulaC17H20FN2OS+
Molecular Weight319.42 g/mol
Exact Mass319.13
IUPAC NameN-[(4-fluorophenyl)methyl]-2-[(4S)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]acetamide
SMILESC[C@H]1c2ccsc2CC[NH+]1CC(=O)NCc1ccc(F)cc1
InChIInChI=1S/C17H19FN2OS/c1-12-15-7-9-22-16(15)6-8-20(12)11-17(21)19-10-13-2-4-14(18)5-3-13/h2-5,7,9,12H,6,8,10-11H2,1H3,(H,19,21)/p+1/t12-/m0/s1
InChIKeyKSOYWSOWHAUVPJ-LBPRGKRZSA-O
XLogP1.71
TPSA33.54 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.42
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(4R)-4-cyclopropyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]-N-[(4-fluorophenyl)methyl]acetamide
CID 9002279
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-[2-(2-methoxyphenoxy)ethyl]-2-[(4S)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]acetamide
CID 9000748
N-(3,5-dimethylphenyl)-2-[(4R)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]acetamide
CID 8999842
2-[(4R)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]-N-[(1S)-1-phenylethyl]acetamide
CID 8999883
N-(cyclopentylcarbamoyl)-2-[(4R)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]acetamide
CID 9000241
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
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-[[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-[(2-chlorophenyl)methyl]-2-[(4S)-4-cyclopropyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]acetamide
CID 9002031
2-[ethyl-[2-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]amino]-N-[(4-fluorophenyl)methyl]acetamide
CID 78828131

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-2-[(4S)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]acetamide?
The IUPAC name of N-[(4-fluorophenyl)methyl]-2-[(4S)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]acetamide (CID 9000084) is N-[(4-fluorophenyl)methyl]-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-[(4-fluorophenyl)methyl]-2-[(4S)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]acetamide?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-2-[(4S)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]acetamide is C[C@H]1c2ccsc2CC[NH+]1CC(=O)NCc1ccc(F)cc1.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-2-[(4S)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]acetamide?
The InChIKey is KSOYWSOWHAUVPJ-LBPRGKRZSA-O. The full InChI is InChI=1S/C17H19FN2OS/c1-12-15-7-9-22-16(15)6-8-20(12)11-17(21)19-10-13-2-4-14(18)5-3-13/h2-5,7,9,12H,6,8,10-11H2,1H3,(H,19,21)/p+1/t12-/m0/s1.
What are the key properties of N-[(4-fluorophenyl)methyl]-2-[(4S)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]acetamide?
N-[(4-fluorophenyl)methyl]-2-[(4S)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]acetamide has a molecular weight of 319.42 g/mol, XLogP of 1.71, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-2-[(4S)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]acetamide is sourced from PubChem (CID 9000084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).