[(2R)-3-(4-benzoylphenoxy)-2-hydroxypropyl]-(thiophen-2-ylmethyl)azanium

C21H22NO3S+ — CID 2109948

IUPAC[(2R)-3-(4-benzoylphenoxy)-2-hydroxypropyl]-(thiophen-2-ylmethyl)azanium
SMILESO=C(c1ccccc1)c1ccc(OC[C@H](O)C[NH2+]Cc2cccs2)cc1
InChIInChI=1S/C21H21NO3S/c23-18(13-22-14-20-7-4-12-26-20)15-25-19-10-8-17(9-11-19)21(24)16-5-2-1-3-6-16/h1-12,18,22-23H,13-15H2/p+1/t18-/m1/s1
InChIKeyZTEXIVPYNGEHRC-GOSISDBHSA-O
MW368.48 g/mol
LogP2.48
Rot. Bonds9

About [(2R)-3-(4-benzoylphenoxy)-2-hydroxypropyl]-(thiophen-2-ylmethyl)azanium

[(2R)-3-(4-benzoylphenoxy)-2-hydroxypropyl]-(thiophen-2-ylmethyl)azanium (PubChem CID 2109948) has the molecular formula C21H22NO3S+ and a molecular weight of 368.48 g/mol. Its IUPAC name is [(2R)-3-(4-benzoylphenoxy)-2-hydroxypropyl]-(thiophen-2-ylmethyl)azanium.

Molecular Properties

Compound Name[(2R)-3-(4-benzoylphenoxy)-2-hydroxypropyl]-(thiophen-2-ylmethyl)azanium
PubChem CID2109948
Molecular FormulaC21H22NO3S+
Molecular Weight368.48 g/mol
Exact Mass368.13
IUPAC Name[(2R)-3-(4-benzoylphenoxy)-2-hydroxypropyl]-(thiophen-2-ylmethyl)azanium
SMILESO=C(c1ccccc1)c1ccc(OC[C@H](O)C[NH2+]Cc2cccs2)cc1
InChIInChI=1S/C21H21NO3S/c23-18(13-22-14-20-7-4-12-26-20)15-25-19-10-8-17(9-11-19)21(24)16-5-2-1-3-6-16/h1-12,18,22-23H,13-15H2/p+1/t18-/m1/s1
InChIKeyZTEXIVPYNGEHRC-GOSISDBHSA-O
XLogP2.48
TPSA63.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[(2R)-3-(4-benzoylphenoxy)-2-hydroxypropyl]-cyclooctylazanium
CID 2102085
2-(4-benzoylphenoxy)-N-methyl-N-(thiophen-2-ylmethyl)acetamide
CID 2457089
chloromethane;[4-[3-(dimethylamino)-2-hydroxypropoxy]phenyl]-phenylmethanone;hydrate
CID 66916242
[(1R)-2-[[(2R)-2-hydroxy-3-phenoxypropyl]azaniumyl]-1-thiophen-2-ylethyl]-dimethylazanium
CID 2093747
bis[4-[(2R)-3-chloro-2-hydroxypropoxy]phenyl]methanone
CID 53311159
4-(4-benzoylphenoxy)butyl-[(2S)-2-hydroxypropyl]azanium
CID 7374879
[4-[3-[[3-(4-benzoylphenoxy)-2-hydroxypropyl]-[2-[2-[bis[3-(4-benzoylphenoxy)-2-hydroxypropyl]amino]ethoxy]ethyl]amino]-2-hydroxypropoxy]phenyl]-phenylmethanone
CID 88591534
[(2S)-2-hydroxy-2-phenylethyl]-[[4-(thiophen-2-ylmethoxy)phenyl]methyl]azanium
CID 8621627
ethane;[4-(2-ethylbutoxy)phenyl]-phenylmethanone
CID 143798927
(4-chlorophenyl)methyl-[(2R)-2-hydroxy-3-phenoxypropyl]azanium
CID 2077749
chloromethane;[4-[3-(dimethylamino)-2-hydroxypropoxy]phenyl]-phenylmethanone;(4-methylphenyl)-phenylmethanone
CID 158757358
(4-fluorophenyl)-[4-[2-hydroxy-3-(4-phenylpyridin-1-ium-1-yl)propoxy]phenyl]methanone
CID 70457876

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-(4-benzoylphenoxy)-2-hydroxypropyl]-(thiophen-2-ylmethyl)azanium?
The IUPAC name of [(2R)-3-(4-benzoylphenoxy)-2-hydroxypropyl]-(thiophen-2-ylmethyl)azanium (CID 2109948) is [(2R)-3-(4-benzoylphenoxy)-2-hydroxypropyl]-(thiophen-2-ylmethyl)azanium.
What is the SMILES notation for [(2R)-3-(4-benzoylphenoxy)-2-hydroxypropyl]-(thiophen-2-ylmethyl)azanium?
The canonical SMILES for [(2R)-3-(4-benzoylphenoxy)-2-hydroxypropyl]-(thiophen-2-ylmethyl)azanium is O=C(c1ccccc1)c1ccc(OC[C@H](O)C[NH2+]Cc2cccs2)cc1.
What is the InChIKey of [(2R)-3-(4-benzoylphenoxy)-2-hydroxypropyl]-(thiophen-2-ylmethyl)azanium?
The InChIKey is ZTEXIVPYNGEHRC-GOSISDBHSA-O. The full InChI is InChI=1S/C21H21NO3S/c23-18(13-22-14-20-7-4-12-26-20)15-25-19-10-8-17(9-11-19)21(24)16-5-2-1-3-6-16/h1-12,18,22-23H,13-15H2/p+1/t18-/m1/s1.
What are the key properties of [(2R)-3-(4-benzoylphenoxy)-2-hydroxypropyl]-(thiophen-2-ylmethyl)azanium?
[(2R)-3-(4-benzoylphenoxy)-2-hydroxypropyl]-(thiophen-2-ylmethyl)azanium has a molecular weight of 368.48 g/mol, XLogP of 2.48, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-3-(4-benzoylphenoxy)-2-hydroxypropyl]-(thiophen-2-ylmethyl)azanium is sourced from PubChem (CID 2109948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).