ethyl 2-[methyl-[[(1R,2S)-1-phenyl-6-thiophen-2-yl-1,2,3,4-tetrahydronaphthalen-2-yl]methyl]amino]acetate

C26H29NO2S — CID 22084165

IUPACethyl 2-[methyl-[[(1R,2S)-1-phenyl-6-thiophen-2-yl-1,2,3,4-tetrahydronaphthalen-2-yl]methyl]amino]acetate
SMILESCCOC(=O)CN(C)C[C@H]1CCc2cc(-c3cccs3)ccc2[C@H]1c1ccccc1
InChIInChI=1S/C26H29NO2S/c1-3-29-25(28)18-27(2)17-22-12-11-20-16-21(24-10-7-15-30-24)13-14-23(20)26(22)19-8-5-4-6-9-19/h4-10,13-16,22,26H,3,11-12,17-18H2,1-2H3/t22-,26+/m1/s1
InChIKeyQMAWADIQJPJYAC-GJZUVCINSA-N
MW419.59 g/mol
LogP5.60
Rot. Bonds7

About ethyl 2-[methyl-[[(1R,2S)-1-phenyl-6-thiophen-2-yl-1,2,3,4-tetrahydronaphthalen-2-yl]methyl]amino]acetate

ethyl 2-[methyl-[[(1R,2S)-1-phenyl-6-thiophen-2-yl-1,2,3,4-tetrahydronaphthalen-2-yl]methyl]amino]acetate (PubChem CID 22084165) has the molecular formula C26H29NO2S and a molecular weight of 419.59 g/mol. Its IUPAC name is ethyl 2-[methyl-[[(1R,2S)-1-phenyl-6-thiophen-2-yl-1,2,3,4-tetrahydronaphthalen-2-yl]methyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[methyl-[[(1R,2S)-1-phenyl-6-thiophen-2-yl-1,2,3,4-tetrahydronaphthalen-2-yl]methyl]amino]acetate
PubChem CID22084165
Molecular FormulaC26H29NO2S
Molecular Weight419.59 g/mol
Exact Mass419.19
IUPAC Nameethyl 2-[methyl-[[(1R,2S)-1-phenyl-6-thiophen-2-yl-1,2,3,4-tetrahydronaphthalen-2-yl]methyl]amino]acetate
SMILESCCOC(=O)CN(C)C[C@H]1CCc2cc(-c3cccs3)ccc2[C@H]1c1ccccc1
InChIInChI=1S/C26H29NO2S/c1-3-29-25(28)18-27(2)17-22-12-11-20-16-21(24-10-7-15-30-24)13-14-23(20)26(22)19-8-5-4-6-9-19/h4-10,13-16,22,26H,3,11-12,17-18H2,1-2H3/t22-,26+/m1/s1
InChIKeyQMAWADIQJPJYAC-GJZUVCINSA-N
XLogP5.60
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.59
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[methyl-[[(1R,2S)-1-phenyl-6-thiophen-2-yl-1,2,3,4-tetrahydronaphthalen-2-yl]methyl]amino]acetate?
The IUPAC name of ethyl 2-[methyl-[[(1R,2S)-1-phenyl-6-thiophen-2-yl-1,2,3,4-tetrahydronaphthalen-2-yl]methyl]amino]acetate (CID 22084165) is ethyl 2-[methyl-[[(1R,2S)-1-phenyl-6-thiophen-2-yl-1,2,3,4-tetrahydronaphthalen-2-yl]methyl]amino]acetate.
What is the SMILES notation for ethyl 2-[methyl-[[(1R,2S)-1-phenyl-6-thiophen-2-yl-1,2,3,4-tetrahydronaphthalen-2-yl]methyl]amino]acetate?
The canonical SMILES for ethyl 2-[methyl-[[(1R,2S)-1-phenyl-6-thiophen-2-yl-1,2,3,4-tetrahydronaphthalen-2-yl]methyl]amino]acetate is CCOC(=O)CN(C)C[C@H]1CCc2cc(-c3cccs3)ccc2[C@H]1c1ccccc1.
What is the InChIKey of ethyl 2-[methyl-[[(1R,2S)-1-phenyl-6-thiophen-2-yl-1,2,3,4-tetrahydronaphthalen-2-yl]methyl]amino]acetate?
The InChIKey is QMAWADIQJPJYAC-GJZUVCINSA-N. The full InChI is InChI=1S/C26H29NO2S/c1-3-29-25(28)18-27(2)17-22-12-11-20-16-21(24-10-7-15-30-24)13-14-23(20)26(22)19-8-5-4-6-9-19/h4-10,13-16,22,26H,3,11-12,17-18H2,1-2H3/t22-,26+/m1/s1.
What are the key properties of ethyl 2-[methyl-[[(1R,2S)-1-phenyl-6-thiophen-2-yl-1,2,3,4-tetrahydronaphthalen-2-yl]methyl]amino]acetate?
ethyl 2-[methyl-[[(1R,2S)-1-phenyl-6-thiophen-2-yl-1,2,3,4-tetrahydronaphthalen-2-yl]methyl]amino]acetate has a molecular weight of 419.59 g/mol, XLogP of 5.60, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[methyl-[[(1R,2S)-1-phenyl-6-thiophen-2-yl-1,2,3,4-tetrahydronaphthalen-2-yl]methyl]amino]acetate is sourced from PubChem (CID 22084165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).