[2-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl]-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium

C22H23F2N2OS+ — CID 8868342

IUPAC[2-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl]-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium
SMILESCc1ccc([C@H]([NH2+]CC(=O)N[C@@H](C)c2ccc(F)cc2F)c2cccs2)cc1
InChIInChI=1S/C22H22F2N2OS/c1-14-5-7-16(8-6-14)22(20-4-3-11-28-20)25-13-21(27)26-15(2)18-10-9-17(23)12-19(18)24/h3-12,15,22,25H,13H2,1-2H3,(H,26,27)/p+1/t15-,22-/m0/s1
InChIKeyZDAAVCRZQMFOOI-NYHFZMIOSA-O
MW401.50 g/mol
LogP3.86
Rot. Bonds7

About [2-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl]-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium

[2-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl]-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium (PubChem CID 8868342) has the molecular formula C22H23F2N2OS+ and a molecular weight of 401.50 g/mol. Its IUPAC name is [2-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl]-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium.

Molecular Properties

Compound Name[2-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl]-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium
PubChem CID8868342
Molecular FormulaC22H23F2N2OS+
Molecular Weight401.50 g/mol
Exact Mass401.15
IUPAC Name[2-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl]-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium
SMILESCc1ccc([C@H]([NH2+]CC(=O)N[C@@H](C)c2ccc(F)cc2F)c2cccs2)cc1
InChIInChI=1S/C22H22F2N2OS/c1-14-5-7-16(8-6-14)22(20-4-3-11-28-20)25-13-21(27)26-15(2)18-10-9-17(23)12-19(18)24/h3-12,15,22,25H,13H2,1-2H3,(H,26,27)/p+1/t15-,22-/m0/s1
InChIKeyZDAAVCRZQMFOOI-NYHFZMIOSA-O
XLogP3.86
TPSA45.71 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.50
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze [2-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl]-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium with MolForge

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Related Compounds

[(R)-(4-methylphenyl)-thiophen-2-ylmethyl]-[2-oxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl]azanium
CID 8868307
[2-(3-fluoroanilino)-2-oxoethyl]-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium
CID 9052012
[2-[[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]-2-oxoethyl]-[(R)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium
CID 8868126
[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]-[2-oxo-2-[[(2S)-1-oxo-1-(propylamino)propan-2-yl]amino]ethyl]azanium
CID 8869373
[2-(tert-butylcarbamoylamino)-2-oxoethyl]-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium
CID 9052120
[2-[[(1R)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethyl]-[(R)-phenyl(thiophen-2-yl)methyl]azanium
CID 8863996
[2-[[(1S)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethyl]-[(R)-phenyl(thiophen-2-yl)methyl]azanium
CID 8864004
N-[1-(2,4-difluorophenyl)ethyl]-4-oxo-4-thiophen-2-ylbutanamide
CID 43003436
[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]-[2-oxo-2-(2-propan-2-ylanilino)ethyl]azanium
CID 9051787
[2-(methoxycarbonylamino)-2-oxoethyl]-[(R)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium
CID 8868231
[2-(2,5-difluoroanilino)-2-oxoethyl]-[(R)-phenyl(thiophen-2-yl)methyl]azanium
CID 9050758
[2-(3-methoxyanilino)-2-oxoethyl]-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium
CID 9051720

Frequently Asked Questions

What is the IUPAC name of [2-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl]-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium?
The IUPAC name of [2-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl]-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium (CID 8868342) is [2-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl]-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium.
What is the SMILES notation for [2-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl]-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium?
The canonical SMILES for [2-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl]-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium is Cc1ccc([C@H]([NH2+]CC(=O)N[C@@H](C)c2ccc(F)cc2F)c2cccs2)cc1.
What is the InChIKey of [2-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl]-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium?
The InChIKey is ZDAAVCRZQMFOOI-NYHFZMIOSA-O. The full InChI is InChI=1S/C22H22F2N2OS/c1-14-5-7-16(8-6-14)22(20-4-3-11-28-20)25-13-21(27)26-15(2)18-10-9-17(23)12-19(18)24/h3-12,15,22,25H,13H2,1-2H3,(H,26,27)/p+1/t15-,22-/m0/s1.
What are the key properties of [2-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl]-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium?
[2-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl]-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium has a molecular weight of 401.50 g/mol, XLogP of 3.86, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl]-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium is sourced from PubChem (CID 8868342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).