[2-[[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]-2-oxoethyl]-[(R)-phenyl(thiophen-2-yl)methyl]azanium

C23H25N2O3S+ — CID 8863920

IUPAC[2-[[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]-2-oxoethyl]-[(R)-phenyl(thiophen-2-yl)methyl]azanium
SMILESC[C@H](NC(=O)C[NH2+][C@H](c1ccccc1)c1cccs1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C23H24N2O3S/c1-16(18-9-10-19-20(14-18)28-12-11-27-19)25-22(26)15-24-23(21-8-5-13-29-21)17-6-3-2-4-7-17/h2-10,13-14,16,23-24H,11-12,15H2,1H3,(H,25,26)/p+1/t16-,23+/m0/s1
InChIKeyFLTBAQAJJYHMIQ-QMHKHESXSA-O
MW409.53 g/mol
LogP3.05
Rot. Bonds7

About [2-[[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]-2-oxoethyl]-[(R)-phenyl(thiophen-2-yl)methyl]azanium

[2-[[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]-2-oxoethyl]-[(R)-phenyl(thiophen-2-yl)methyl]azanium (PubChem CID 8863920) has the molecular formula C23H25N2O3S+ and a molecular weight of 409.53 g/mol. Its IUPAC name is [2-[[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]-2-oxoethyl]-[(R)-phenyl(thiophen-2-yl)methyl]azanium.

Molecular Properties

Compound Name[2-[[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]-2-oxoethyl]-[(R)-phenyl(thiophen-2-yl)methyl]azanium
PubChem CID8863920
Molecular FormulaC23H25N2O3S+
Molecular Weight409.53 g/mol
Exact Mass409.16
IUPAC Name[2-[[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]-2-oxoethyl]-[(R)-phenyl(thiophen-2-yl)methyl]azanium
SMILESC[C@H](NC(=O)C[NH2+][C@H](c1ccccc1)c1cccs1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C23H24N2O3S/c1-16(18-9-10-19-20(14-18)28-12-11-27-19)25-22(26)15-24-23(21-8-5-13-29-21)17-6-3-2-4-7-17/h2-10,13-14,16,23-24H,11-12,15H2,1H3,(H,25,26)/p+1/t16-,23+/m0/s1
InChIKeyFLTBAQAJJYHMIQ-QMHKHESXSA-O
XLogP3.05
TPSA64.17 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.53
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[2-[[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]-2-oxoethyl]-[(R)-phenyl(thiophen-2-yl)methyl]azanium
CID 8863937
[2-[[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]-2-oxoethyl]-[(R)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium
CID 8868126
[2-[[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]-2-oxoethyl]-[(S)-furan-2-yl(phenyl)methyl]azanium
CID 8755923
[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
[(R)-(4-methylphenyl)-thiophen-2-ylmethyl]-[2-oxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl]azanium
CID 8868307
[(R)-furan-2-yl(phenyl)methyl]-[2-oxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl]azanium
CID 8756015
[(R)-furan-2-yl(phenyl)methyl]-[2-oxo-2-[[(1R)-1-thiophen-2-ylethyl]amino]ethyl]azanium
CID 8756017
[2-oxo-2-[[(S)-phenyl(thiophen-2-yl)methyl]amino]ethyl]-[(S)-phenyl(thiophen-2-yl)methyl]azanium
CID 8866542
[2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl]-[(S)-phenyl(thiophen-2-yl)methyl]azanium
CID 8862202
N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(2-phenyl-1,3-thiazol-4-yl)acetamide
CID 8850656
N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-phenoxyacetamide
CID 92540665

Frequently Asked Questions

What is the IUPAC name of [2-[[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]-2-oxoethyl]-[(R)-phenyl(thiophen-2-yl)methyl]azanium?
The IUPAC name of [2-[[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]-2-oxoethyl]-[(R)-phenyl(thiophen-2-yl)methyl]azanium (CID 8863920) is [2-[[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]-2-oxoethyl]-[(R)-phenyl(thiophen-2-yl)methyl]azanium.
What is the SMILES notation for [2-[[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]-2-oxoethyl]-[(R)-phenyl(thiophen-2-yl)methyl]azanium?
The canonical SMILES for [2-[[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]-2-oxoethyl]-[(R)-phenyl(thiophen-2-yl)methyl]azanium is C[C@H](NC(=O)C[NH2+][C@H](c1ccccc1)c1cccs1)c1ccc2c(c1)OCCO2.
What is the InChIKey of [2-[[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]-2-oxoethyl]-[(R)-phenyl(thiophen-2-yl)methyl]azanium?
The InChIKey is FLTBAQAJJYHMIQ-QMHKHESXSA-O. The full InChI is InChI=1S/C23H24N2O3S/c1-16(18-9-10-19-20(14-18)28-12-11-27-19)25-22(26)15-24-23(21-8-5-13-29-21)17-6-3-2-4-7-17/h2-10,13-14,16,23-24H,11-12,15H2,1H3,(H,25,26)/p+1/t16-,23+/m0/s1.
What are the key properties of [2-[[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]-2-oxoethyl]-[(R)-phenyl(thiophen-2-yl)methyl]azanium?
[2-[[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]-2-oxoethyl]-[(R)-phenyl(thiophen-2-yl)methyl]azanium has a molecular weight of 409.53 g/mol, XLogP of 3.05, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]-2-oxoethyl]-[(R)-phenyl(thiophen-2-yl)methyl]azanium is sourced from PubChem (CID 8863920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).