(3S,4S)-3-aminooxy-2-[3-(1-benzothiophen-2-ylmethyl)-4-[2-(dimethylamino)ethoxy]phenyl]-6-(hydroxymethyl)oxan-4-ol

C25H32N2O5S — CID 118696561

IUPAC(3S,4S)-3-aminooxy-2-[3-(1-benzothiophen-2-ylmethyl)-4-[2-(dimethylamino)ethoxy]phenyl]-6-(hydroxymethyl)oxan-4-ol
SMILESCN(C)CCOc1ccc(C2OC(CO)C[C@H](O)[C@@H]2ON)cc1Cc1cc2ccccc2s1
InChIInChI=1S/C25H32N2O5S/c1-27(2)9-10-30-22-8-7-17(24-25(32-26)21(29)14-19(15-28)31-24)11-18(22)13-20-12-16-5-3-4-6-23(16)33-20/h3-8,11-12,19,21,24-25,28-29H,9-10,13-15,26H2,1-2H3/t19?,21-,24?,25-/m0/s1
InChIKeyDUTDLPRMJOSLIF-JAFKXMBJSA-N
MW472.61 g/mol
LogP2.87
Rot. Bonds9

About (3S,4S)-3-aminooxy-2-[3-(1-benzothiophen-2-ylmethyl)-4-[2-(dimethylamino)ethoxy]phenyl]-6-(hydroxymethyl)oxan-4-ol

(3S,4S)-3-aminooxy-2-[3-(1-benzothiophen-2-ylmethyl)-4-[2-(dimethylamino)ethoxy]phenyl]-6-(hydroxymethyl)oxan-4-ol (PubChem CID 118696561) has the molecular formula C25H32N2O5S and a molecular weight of 472.61 g/mol. Its IUPAC name is (3S,4S)-3-aminooxy-2-[3-(1-benzothiophen-2-ylmethyl)-4-[2-(dimethylamino)ethoxy]phenyl]-6-(hydroxymethyl)oxan-4-ol.

Molecular Properties

Compound Name(3S,4S)-3-aminooxy-2-[3-(1-benzothiophen-2-ylmethyl)-4-[2-(dimethylamino)ethoxy]phenyl]-6-(hydroxymethyl)oxan-4-ol
PubChem CID118696561
Molecular FormulaC25H32N2O5S
Molecular Weight472.61 g/mol
Exact Mass472.20
IUPAC Name(3S,4S)-3-aminooxy-2-[3-(1-benzothiophen-2-ylmethyl)-4-[2-(dimethylamino)ethoxy]phenyl]-6-(hydroxymethyl)oxan-4-ol
SMILESCN(C)CCOc1ccc(C2OC(CO)C[C@H](O)[C@@H]2ON)cc1Cc1cc2ccccc2s1
InChIInChI=1S/C25H32N2O5S/c1-27(2)9-10-30-22-8-7-17(24-25(32-26)21(29)14-19(15-28)31-24)11-18(22)13-20-12-16-5-3-4-6-23(16)33-20/h3-8,11-12,19,21,24-25,28-29H,9-10,13-15,26H2,1-2H3/t19?,21-,24?,25-/m0/s1
InChIKeyDUTDLPRMJOSLIF-JAFKXMBJSA-N
XLogP2.87
TPSA97.41 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.61
LogP ≤ 52.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[3-(1-benzothiophen-2-ylmethyl)-4-fluorophenyl]-6-(hydroxymethyl)-3-methyloxan-4-ol
CID 118457936
(2S,3S,4S,6S)-2-[5-(1-benzothiophen-2-ylmethyl)-2-hydroxy-4-methoxyphenyl]-6-(hydroxymethyl)oxane-3,4-diol
CID 163603305
(2S,3R,4S,6S)-2-[5-(1-benzothiophen-2-ylmethyl)-2-hydroxy-4-methoxyphenyl]-6-(hydroxymethyl)oxane-3,4-diol
CID 78321494
2-[5-(1-benzothiophen-2-ylmethyl)-2-methoxy-3,4-dimethylphenyl]-6-(hydroxymethyl)oxane-3,4-diol
CID 123535377
(2S,3R,4S,6S)-2-[5-(1-benzothiophen-2-ylmethyl)-2,4-dihydroxyphenyl]-6-(hydroxymethyl)oxane-3,4-diol
CID 90388145
2-[5-(1-benzothiophen-2-ylmethyl)-2-bromo-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4-diol
CID 123954424
(3R,4S,6S)-2-[5-(1-benzothiophen-2-ylmethyl)-4-chloro-2-hydroxyphenyl]-6-(hydroxymethyl)oxane-3,4-diol
CID 90394882
(5R)-2-[3-(1-benzothiophen-2-ylmethyl)-4-fluorophenyl]-6-(hydroxymethyl)oxane-3,5-diol
CID 126639321
(5S)-2-[3-(1-benzothiophen-2-ylmethyl)-4-fluorophenyl]-6-(hydroxymethyl)oxane-3,5-diol
CID 174020793
2-[5-(1-benzothiophen-2-ylmethyl)-2-hydroxy-4-(trifluoromethyl)phenyl]-6-(hydroxymethyl)oxane-3,4-diol
CID 123140129
(2S,3S,4S,6R)-2-[3-(1-benzothiophen-2-ylmethyl)-4-fluorophenyl]-6-methyloxane-3,4-diol
CID 118973870
2-[3-(1-benzothiophen-2-ylmethyl)-4-chlorophenyl]-6-(hydroxymethyl)thian-4-ol
CID 156738118

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3-aminooxy-2-[3-(1-benzothiophen-2-ylmethyl)-4-[2-(dimethylamino)ethoxy]phenyl]-6-(hydroxymethyl)oxan-4-ol?
The IUPAC name of (3S,4S)-3-aminooxy-2-[3-(1-benzothiophen-2-ylmethyl)-4-[2-(dimethylamino)ethoxy]phenyl]-6-(hydroxymethyl)oxan-4-ol (CID 118696561) is (3S,4S)-3-aminooxy-2-[3-(1-benzothiophen-2-ylmethyl)-4-[2-(dimethylamino)ethoxy]phenyl]-6-(hydroxymethyl)oxan-4-ol.
What is the SMILES notation for (3S,4S)-3-aminooxy-2-[3-(1-benzothiophen-2-ylmethyl)-4-[2-(dimethylamino)ethoxy]phenyl]-6-(hydroxymethyl)oxan-4-ol?
The canonical SMILES for (3S,4S)-3-aminooxy-2-[3-(1-benzothiophen-2-ylmethyl)-4-[2-(dimethylamino)ethoxy]phenyl]-6-(hydroxymethyl)oxan-4-ol is CN(C)CCOc1ccc(C2OC(CO)C[C@H](O)[C@@H]2ON)cc1Cc1cc2ccccc2s1.
What is the InChIKey of (3S,4S)-3-aminooxy-2-[3-(1-benzothiophen-2-ylmethyl)-4-[2-(dimethylamino)ethoxy]phenyl]-6-(hydroxymethyl)oxan-4-ol?
The InChIKey is DUTDLPRMJOSLIF-JAFKXMBJSA-N. The full InChI is InChI=1S/C25H32N2O5S/c1-27(2)9-10-30-22-8-7-17(24-25(32-26)21(29)14-19(15-28)31-24)11-18(22)13-20-12-16-5-3-4-6-23(16)33-20/h3-8,11-12,19,21,24-25,28-29H,9-10,13-15,26H2,1-2H3/t19?,21-,24?,25-/m0/s1.
What are the key properties of (3S,4S)-3-aminooxy-2-[3-(1-benzothiophen-2-ylmethyl)-4-[2-(dimethylamino)ethoxy]phenyl]-6-(hydroxymethyl)oxan-4-ol?
(3S,4S)-3-aminooxy-2-[3-(1-benzothiophen-2-ylmethyl)-4-[2-(dimethylamino)ethoxy]phenyl]-6-(hydroxymethyl)oxan-4-ol has a molecular weight of 472.61 g/mol, XLogP of 2.87, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3-aminooxy-2-[3-(1-benzothiophen-2-ylmethyl)-4-[2-(dimethylamino)ethoxy]phenyl]-6-(hydroxymethyl)oxan-4-ol is sourced from PubChem (CID 118696561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).