[2-[2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]phenyl]sulfanylphenyl]methyl acetate

C28H27NO2S — CID 102221605

IUPAC[2-[2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]phenyl]sulfanylphenyl]methyl acetate
SMILESCC(=O)OCc1ccccc1Sc1ccccc1CN[C@H](C)c1cccc2ccccc12
InChIInChI=1S/C28H27NO2S/c1-20(25-15-9-13-22-10-3-6-14-26(22)25)29-18-23-11-4-7-16-27(23)32-28-17-8-5-12-24(28)19-31-21(2)30/h3-17,20,29H,18-19H2,1-2H3/t20-/m1/s1
InChIKeyYEIXKXYWVREABL-HXUWFJFHSA-N
MW441.60 g/mol
LogP6.90
Rot. Bonds8

About [2-[2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]phenyl]sulfanylphenyl]methyl acetate

[2-[2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]phenyl]sulfanylphenyl]methyl acetate (PubChem CID 102221605) has the molecular formula C28H27NO2S and a molecular weight of 441.60 g/mol. Its IUPAC name is [2-[2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]phenyl]sulfanylphenyl]methyl acetate.

Molecular Properties

Compound Name[2-[2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]phenyl]sulfanylphenyl]methyl acetate
PubChem CID102221605
Molecular FormulaC28H27NO2S
Molecular Weight441.60 g/mol
Exact Mass441.18
IUPAC Name[2-[2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]phenyl]sulfanylphenyl]methyl acetate
SMILESCC(=O)OCc1ccccc1Sc1ccccc1CN[C@H](C)c1cccc2ccccc12
InChIInChI=1S/C28H27NO2S/c1-20(25-15-9-13-22-10-3-6-14-26(22)25)29-18-23-11-4-7-16-27(23)32-28-17-8-5-12-24(28)19-31-21(2)30/h3-17,20,29H,18-19H2,1-2H3/t20-/m1/s1
InChIKeyYEIXKXYWVREABL-HXUWFJFHSA-N
XLogP6.90
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.60
LogP ≤ 56.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-[2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]phenyl]sulfanylphenyl]methanol
CID 102221604
8-[2-(acetyloxymethyl)phenyl]sulfanylnaphthalene-1-carboxylic acid
CID 67060706
N-[(2-iodophenyl)methyl]-1-naphthalen-1-ylethanamine
CID 68766120
[2-[2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]phenyl]sulfinylphenyl]methanol
CID 101480064
2-[(1S)-1-[2-[[[(1S)-1-naphthalen-1-ylethyl]amino]methyl]anilino]ethyl]phenol
CID 71049454
(1R)-N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-naphthalen-1-ylethanamine
CID 30624665
N-(1-naphthalen-1-ylethyl)propanamide
CID 13202765
N'-(1-naphthalen-1-ylethyl)-N-[(1S)-1-naphthalen-1-ylethyl]oxamide
CID 90809930
[8-(acetyloxymethyl)naphthalen-1-yl]methyl acetate
CID 102370759
(2-sulfanylphenyl)methyl acetate
CID 118370744
N-methyl-2-[4-[[[(1S)-1-naphthalen-1-ylethyl]amino]methyl]-1,3-thiazol-2-yl]acetamide
CID 97333419
[(1R)-1-naphthalen-1-ylethyl] acetate
CID 13082477

Frequently Asked Questions

What is the IUPAC name of [2-[2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]phenyl]sulfanylphenyl]methyl acetate?
The IUPAC name of [2-[2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]phenyl]sulfanylphenyl]methyl acetate (CID 102221605) is [2-[2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]phenyl]sulfanylphenyl]methyl acetate.
What is the SMILES notation for [2-[2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]phenyl]sulfanylphenyl]methyl acetate?
The canonical SMILES for [2-[2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]phenyl]sulfanylphenyl]methyl acetate is CC(=O)OCc1ccccc1Sc1ccccc1CN[C@H](C)c1cccc2ccccc12.
What is the InChIKey of [2-[2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]phenyl]sulfanylphenyl]methyl acetate?
The InChIKey is YEIXKXYWVREABL-HXUWFJFHSA-N. The full InChI is InChI=1S/C28H27NO2S/c1-20(25-15-9-13-22-10-3-6-14-26(22)25)29-18-23-11-4-7-16-27(23)32-28-17-8-5-12-24(28)19-31-21(2)30/h3-17,20,29H,18-19H2,1-2H3/t20-/m1/s1.
What are the key properties of [2-[2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]phenyl]sulfanylphenyl]methyl acetate?
[2-[2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]phenyl]sulfanylphenyl]methyl acetate has a molecular weight of 441.60 g/mol, XLogP of 6.90, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]phenyl]sulfanylphenyl]methyl acetate is sourced from PubChem (CID 102221605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).