(1S,2R)-1-[4-(2-morpholin-4-ium-4-ylethoxy)phenyl]-2-phenyl-1-thiophen-2-ylbutan-1-ol

C26H32NO3S+ — CID 7055012

IUPAC(1S,2R)-1-[4-(2-morpholin-4-ium-4-ylethoxy)phenyl]-2-phenyl-1-thiophen-2-ylbutan-1-ol
SMILESCC[C@H](c1ccccc1)[C@](O)(c1ccc(OCC[NH+]2CCOCC2)cc1)c1cccs1
InChIInChI=1S/C26H31NO3S/c1-2-24(21-7-4-3-5-8-21)26(28,25-9-6-20-31-25)22-10-12-23(13-11-22)30-19-16-27-14-17-29-18-15-27/h3-13,20,24,28H,2,14-19H2,1H3/p+1/t24-,26-/m1/s1
InChIKeyIEZMQMOJSXSXEJ-AOYPEHQESA-O
MW438.61 g/mol
LogP3.47
Rot. Bonds9

About (1S,2R)-1-[4-(2-morpholin-4-ium-4-ylethoxy)phenyl]-2-phenyl-1-thiophen-2-ylbutan-1-ol

(1S,2R)-1-[4-(2-morpholin-4-ium-4-ylethoxy)phenyl]-2-phenyl-1-thiophen-2-ylbutan-1-ol (PubChem CID 7055012) has the molecular formula C26H32NO3S+ and a molecular weight of 438.61 g/mol. Its IUPAC name is (1S,2R)-1-[4-(2-morpholin-4-ium-4-ylethoxy)phenyl]-2-phenyl-1-thiophen-2-ylbutan-1-ol.

Molecular Properties

Compound Name(1S,2R)-1-[4-(2-morpholin-4-ium-4-ylethoxy)phenyl]-2-phenyl-1-thiophen-2-ylbutan-1-ol
PubChem CID7055012
Molecular FormulaC26H32NO3S+
Molecular Weight438.61 g/mol
Exact Mass438.21
IUPAC Name(1S,2R)-1-[4-(2-morpholin-4-ium-4-ylethoxy)phenyl]-2-phenyl-1-thiophen-2-ylbutan-1-ol
SMILESCC[C@H](c1ccccc1)[C@](O)(c1ccc(OCC[NH+]2CCOCC2)cc1)c1cccs1
InChIInChI=1S/C26H31NO3S/c1-2-24(21-7-4-3-5-8-21)26(28,25-9-6-20-31-25)22-10-12-23(13-11-22)30-19-16-27-14-17-29-18-15-27/h3-13,20,24,28H,2,14-19H2,1H3/p+1/t24-,26-/m1/s1
InChIKeyIEZMQMOJSXSXEJ-AOYPEHQESA-O
XLogP3.47
TPSA43.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.61
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S,2R)-1-[4-(2-morpholin-4-ium-4-ylethoxy)phenyl]-2-phenyl-1-thiophen-2-ylbutan-1-ol?
The IUPAC name of (1S,2R)-1-[4-(2-morpholin-4-ium-4-ylethoxy)phenyl]-2-phenyl-1-thiophen-2-ylbutan-1-ol (CID 7055012) is (1S,2R)-1-[4-(2-morpholin-4-ium-4-ylethoxy)phenyl]-2-phenyl-1-thiophen-2-ylbutan-1-ol.
What is the SMILES notation for (1S,2R)-1-[4-(2-morpholin-4-ium-4-ylethoxy)phenyl]-2-phenyl-1-thiophen-2-ylbutan-1-ol?
The canonical SMILES for (1S,2R)-1-[4-(2-morpholin-4-ium-4-ylethoxy)phenyl]-2-phenyl-1-thiophen-2-ylbutan-1-ol is CC[C@H](c1ccccc1)[C@](O)(c1ccc(OCC[NH+]2CCOCC2)cc1)c1cccs1.
What is the InChIKey of (1S,2R)-1-[4-(2-morpholin-4-ium-4-ylethoxy)phenyl]-2-phenyl-1-thiophen-2-ylbutan-1-ol?
The InChIKey is IEZMQMOJSXSXEJ-AOYPEHQESA-O. The full InChI is InChI=1S/C26H31NO3S/c1-2-24(21-7-4-3-5-8-21)26(28,25-9-6-20-31-25)22-10-12-23(13-11-22)30-19-16-27-14-17-29-18-15-27/h3-13,20,24,28H,2,14-19H2,1H3/p+1/t24-,26-/m1/s1.
What are the key properties of (1S,2R)-1-[4-(2-morpholin-4-ium-4-ylethoxy)phenyl]-2-phenyl-1-thiophen-2-ylbutan-1-ol?
(1S,2R)-1-[4-(2-morpholin-4-ium-4-ylethoxy)phenyl]-2-phenyl-1-thiophen-2-ylbutan-1-ol has a molecular weight of 438.61 g/mol, XLogP of 3.47, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R)-1-[4-(2-morpholin-4-ium-4-ylethoxy)phenyl]-2-phenyl-1-thiophen-2-ylbutan-1-ol is sourced from PubChem (CID 7055012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).