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

C22H25N2OS2+ — CID 11936874

IUPACN-[(2S)-2-phenylpropyl]-2-[(4R)-4-thiophen-2-yl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]acetamide
SMILESC[C@H](CNC(=O)C[NH+]1CCc2sccc2[C@@H]1c1cccs1)c1ccccc1
InChIInChI=1S/C22H24N2OS2/c1-16(17-6-3-2-4-7-17)14-23-21(25)15-24-11-9-19-18(10-13-27-19)22(24)20-8-5-12-26-20/h2-8,10,12-13,16,22H,9,11,14-15H2,1H3,(H,23,25)/p+1/t16-,22-/m1/s1
InChIKeyFSFGAFLZAYSNPI-OPAMFIHVSA-O
MW397.59 g/mol
LogP3.26
Rot. Bonds6

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

N-[(2S)-2-phenylpropyl]-2-[(4R)-4-thiophen-2-yl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]acetamide (PubChem CID 11936874) has the molecular formula C22H25N2OS2+ and a molecular weight of 397.59 g/mol. Its IUPAC name is N-[(2S)-2-phenylpropyl]-2-[(4R)-4-thiophen-2-yl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]acetamide.

Molecular Properties

Compound NameN-[(2S)-2-phenylpropyl]-2-[(4R)-4-thiophen-2-yl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]acetamide
PubChem CID11936874
Molecular FormulaC22H25N2OS2+
Molecular Weight397.59 g/mol
Exact Mass397.14
IUPAC NameN-[(2S)-2-phenylpropyl]-2-[(4R)-4-thiophen-2-yl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]acetamide
SMILESC[C@H](CNC(=O)C[NH+]1CCc2sccc2[C@@H]1c1cccs1)c1ccccc1
InChIInChI=1S/C22H24N2OS2/c1-16(17-6-3-2-4-7-17)14-23-21(25)15-24-11-9-19-18(10-13-27-19)22(24)20-8-5-12-26-20/h2-8,10,12-13,16,22H,9,11,14-15H2,1H3,(H,23,25)/p+1/t16-,22-/m1/s1
InChIKeyFSFGAFLZAYSNPI-OPAMFIHVSA-O
XLogP3.26
TPSA33.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.59
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze N-[(2S)-2-phenylpropyl]-2-[(4R)-4-thiophen-2-yl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]acetamide with MolForge

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Related Compounds

N-methyl-N-[(1S)-1-phenylethyl]-2-[(4R)-4-thiophen-2-yl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]acetamide
CID 11936876
N-pentan-3-yl-2-[(4R)-4-thiophen-2-yl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]acetamide
CID 9129034
N-[(4-chlorophenyl)methyl]-2-[(4S)-4-thiophen-2-yl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]acetamide
CID 9128685
2-[(4S)-4-thiophen-2-yl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]-N-(2,4,6-trimethylphenyl)acetamide
CID 9128893
N-(2-cyanophenyl)-2-[(4R)-4-thiophen-2-yl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]acetamide
CID 9128745
N-[2-(dimethylamino)-2-oxoethyl]-N-methyl-2-[(4S)-4-thiophen-2-yl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]acetamide
CID 9129249
N-(4-chloro-2-fluorophenyl)-2-[(4R)-4-thiophen-2-yl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]acetamide
CID 9128880
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-(5-chloro-2-cyanophenyl)-2-[(4R)-4-thiophen-2-yl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]acetamide
CID 9128759
1-propan-2-yl-3-[[(4R)-4-thiophen-2-yl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]methyl]imidazolidine-2,4,5-trione
CID 9325254
N-(1,3-benzodioxol-5-ylmethyl)-2-[(4R)-4-phenyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]acetamide
CID 9291659
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

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-phenylpropyl]-2-[(4R)-4-thiophen-2-yl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]acetamide?
The IUPAC name of N-[(2S)-2-phenylpropyl]-2-[(4R)-4-thiophen-2-yl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]acetamide (CID 11936874) is N-[(2S)-2-phenylpropyl]-2-[(4R)-4-thiophen-2-yl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]acetamide.
What is the SMILES notation for N-[(2S)-2-phenylpropyl]-2-[(4R)-4-thiophen-2-yl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]acetamide?
The canonical SMILES for N-[(2S)-2-phenylpropyl]-2-[(4R)-4-thiophen-2-yl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]acetamide is C[C@H](CNC(=O)C[NH+]1CCc2sccc2[C@@H]1c1cccs1)c1ccccc1.
What is the InChIKey of N-[(2S)-2-phenylpropyl]-2-[(4R)-4-thiophen-2-yl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]acetamide?
The InChIKey is FSFGAFLZAYSNPI-OPAMFIHVSA-O. The full InChI is InChI=1S/C22H24N2OS2/c1-16(17-6-3-2-4-7-17)14-23-21(25)15-24-11-9-19-18(10-13-27-19)22(24)20-8-5-12-26-20/h2-8,10,12-13,16,22H,9,11,14-15H2,1H3,(H,23,25)/p+1/t16-,22-/m1/s1.
What are the key properties of N-[(2S)-2-phenylpropyl]-2-[(4R)-4-thiophen-2-yl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]acetamide?
N-[(2S)-2-phenylpropyl]-2-[(4R)-4-thiophen-2-yl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]acetamide has a molecular weight of 397.59 g/mol, XLogP of 3.26, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-phenylpropyl]-2-[(4R)-4-thiophen-2-yl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]acetamide is sourced from PubChem (CID 11936874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).