acetaldehyde;1-[6-[(4-ethoxyphenyl)methoxy]-1-benzothiophen-2-yl]-N-methylethanamine

C22H27NO3S — CID 143982637

IUPACacetaldehyde;1-[6-[(4-ethoxyphenyl)methoxy]-1-benzothiophen-2-yl]-N-methylethanamine
SMILESCC=O.CCOc1ccc(COc2ccc3cc(C(C)NC)sc3c2)cc1
InChIInChI=1S/C20H23NO2S.C2H4O/c1-4-22-17-8-5-15(6-9-17)13-23-18-10-7-16-11-19(14(2)21-3)24-20(16)12-18;1-2-3/h5-12,14,21H,4,13H2,1-3H3;2H,1H3
InChIKeyNDONZCDCWFBOBZ-UHFFFAOYSA-N
MW385.53 g/mol
LogP5.36
Rot. Bonds7

About acetaldehyde;1-[6-[(4-ethoxyphenyl)methoxy]-1-benzothiophen-2-yl]-N-methylethanamine

acetaldehyde;1-[6-[(4-ethoxyphenyl)methoxy]-1-benzothiophen-2-yl]-N-methylethanamine (PubChem CID 143982637) has the molecular formula C22H27NO3S and a molecular weight of 385.53 g/mol. Its IUPAC name is acetaldehyde;1-[6-[(4-ethoxyphenyl)methoxy]-1-benzothiophen-2-yl]-N-methylethanamine.

Molecular Properties

Compound Nameacetaldehyde;1-[6-[(4-ethoxyphenyl)methoxy]-1-benzothiophen-2-yl]-N-methylethanamine
PubChem CID143982637
Molecular FormulaC22H27NO3S
Molecular Weight385.53 g/mol
Exact Mass385.17
IUPAC Nameacetaldehyde;1-[6-[(4-ethoxyphenyl)methoxy]-1-benzothiophen-2-yl]-N-methylethanamine
SMILESCC=O.CCOc1ccc(COc2ccc3cc(C(C)NC)sc3c2)cc1
InChIInChI=1S/C20H23NO2S.C2H4O/c1-4-22-17-8-5-15(6-9-17)13-23-18-10-7-16-11-19(14(2)21-3)24-20(16)12-18;1-2-3/h5-12,14,21H,4,13H2,1-3H3;2H,1H3
InChIKeyNDONZCDCWFBOBZ-UHFFFAOYSA-N
XLogP5.36
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.53
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

tert-butyl-[1-[6-[(4-ethoxyphenoxy)methyl]-1-benzothiophen-2-yl]ethyl]carbamic acid
CID 67015910
6-ethoxy-2-[(4-propylphenoxy)methyl]-1-benzothiophene
CID 140923523
N-methyl-1-(6-methyl-1-benzothiophen-2-yl)ethanamine
CID 117195817
3,5-bis[(4-ethoxyphenyl)methoxy]benzaldehyde
CID 25120528
N-[1-[6-[(4-ethoxyphenyl)methoxy]-1-benzofuran-2-yl]ethyl]acetamide
CID 58047353
2-(6-phenylmethoxy-1-benzothiophen-2-yl)acetaldehyde
CID 118578588
2-[4-[(4-ethoxyphenoxy)methyl]phenyl]propan-1-amine
CID 105350465
2-methoxy-6-phenylmethoxy-1-benzothiophene
CID 174512240
1-[6-[2-(4-ethoxyphenyl)ethyl]-1-benzofuran-2-yl]-N-methylethanamine
CID 143982625
(2R)-4-(4-ethoxyphenyl)-N-methylbutan-2-amine
CID 93007407
2-[1-(methylamino)ethyl]-1-benzothiophen-5-ol
CID 117195329
[4-[(4-ethoxyphenoxy)methyl]phenyl]methanamine
CID 16787344

Frequently Asked Questions

What is the IUPAC name of acetaldehyde;1-[6-[(4-ethoxyphenyl)methoxy]-1-benzothiophen-2-yl]-N-methylethanamine?
The IUPAC name of acetaldehyde;1-[6-[(4-ethoxyphenyl)methoxy]-1-benzothiophen-2-yl]-N-methylethanamine (CID 143982637) is acetaldehyde;1-[6-[(4-ethoxyphenyl)methoxy]-1-benzothiophen-2-yl]-N-methylethanamine.
What is the SMILES notation for acetaldehyde;1-[6-[(4-ethoxyphenyl)methoxy]-1-benzothiophen-2-yl]-N-methylethanamine?
The canonical SMILES for acetaldehyde;1-[6-[(4-ethoxyphenyl)methoxy]-1-benzothiophen-2-yl]-N-methylethanamine is CC=O.CCOc1ccc(COc2ccc3cc(C(C)NC)sc3c2)cc1.
What is the InChIKey of acetaldehyde;1-[6-[(4-ethoxyphenyl)methoxy]-1-benzothiophen-2-yl]-N-methylethanamine?
The InChIKey is NDONZCDCWFBOBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO2S.C2H4O/c1-4-22-17-8-5-15(6-9-17)13-23-18-10-7-16-11-19(14(2)21-3)24-20(16)12-18;1-2-3/h5-12,14,21H,4,13H2,1-3H3;2H,1H3.
What are the key properties of acetaldehyde;1-[6-[(4-ethoxyphenyl)methoxy]-1-benzothiophen-2-yl]-N-methylethanamine?
acetaldehyde;1-[6-[(4-ethoxyphenyl)methoxy]-1-benzothiophen-2-yl]-N-methylethanamine has a molecular weight of 385.53 g/mol, XLogP of 5.36, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetaldehyde;1-[6-[(4-ethoxyphenyl)methoxy]-1-benzothiophen-2-yl]-N-methylethanamine is sourced from PubChem (CID 143982637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).