ethyl (4S)-4-cyano-4-morpholin-4-ium-4-yl-4-thiophen-2-ylbutanoate

C15H21N2O3S+ — CID 7004780

IUPACethyl (4S)-4-cyano-4-morpholin-4-ium-4-yl-4-thiophen-2-ylbutanoate
SMILESCCOC(=O)CC[C@](C#N)(c1cccs1)[NH+]1CCOCC1
InChIInChI=1S/C15H20N2O3S/c1-2-20-14(18)5-6-15(12-16,13-4-3-11-21-13)17-7-9-19-10-8-17/h3-4,11H,2,5-10H2,1H3/p+1/t15-/m0/s1
InChIKeyBIHSADMHBMUVJL-HNNXBMFYSA-O
MW309.41 g/mol
LogP0.73
Rot. Bonds6

About ethyl (4S)-4-cyano-4-morpholin-4-ium-4-yl-4-thiophen-2-ylbutanoate

ethyl (4S)-4-cyano-4-morpholin-4-ium-4-yl-4-thiophen-2-ylbutanoate (PubChem CID 7004780) has the molecular formula C15H21N2O3S+ and a molecular weight of 309.41 g/mol. Its IUPAC name is ethyl (4S)-4-cyano-4-morpholin-4-ium-4-yl-4-thiophen-2-ylbutanoate.

Molecular Properties

Compound Nameethyl (4S)-4-cyano-4-morpholin-4-ium-4-yl-4-thiophen-2-ylbutanoate
PubChem CID7004780
Molecular FormulaC15H21N2O3S+
Molecular Weight309.41 g/mol
Exact Mass309.13
IUPAC Nameethyl (4S)-4-cyano-4-morpholin-4-ium-4-yl-4-thiophen-2-ylbutanoate
SMILESCCOC(=O)CC[C@](C#N)(c1cccs1)[NH+]1CCOCC1
InChIInChI=1S/C15H20N2O3S/c1-2-20-14(18)5-6-15(12-16,13-4-3-11-21-13)17-7-9-19-10-8-17/h3-4,11H,2,5-10H2,1H3/p+1/t15-/m0/s1
InChIKeyBIHSADMHBMUVJL-HNNXBMFYSA-O
XLogP0.73
TPSA63.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.41
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl (4S)-4-cyano-4-morpholin-4-ium-4-yl-4-thiophen-2-ylbutanoate with MolForge

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Related Compounds

ethyl 4-cyano-5-methyl-4-thiophen-2-ylhexanoate;3-methyl-2-thiophen-2-ylbutanenitrile
CID 159385953
ethyl 4-[(2-methyl-2-thiophen-2-ylpropyl)amino]-4-oxobutanoate
CID 78962055
ethyl 2-methyl-2-thiophen-2-ylpropanoate
CID 21099804
ethyl 2-[(2-methyl-2-thiophen-2-ylpropyl)carbamoylamino]acetate
CID 78963918
ethyl 2-methoxy-2,2-dithiophen-2-ylacetate
CID 54080403
ethyl 5-oxo-5-thiophen-2-ylpentanoate
CID 94259951
ethyl 4-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]butanoate
CID 108569593
(1S)-1-amino-1-thiophen-2-ylbutan-1-ol
CID 67452361
ethyl 2-hydroxy-4-phenyl-2-thiophen-2-ylpent-4-enoate
CID 102353729
ethyl 2-hydroxy-4-phenyl-2-thiophen-2-ylbut-3-ynoate
CID 72974666
ethyl 2-(2-thiophen-2-ylethylcarbamoylamino)acetate
CID 43445634
3-ethoxy-2-methyl-3-oxo-2-thiophen-2-ylpropanoate
CID 71319693

Frequently Asked Questions

What is the IUPAC name of ethyl (4S)-4-cyano-4-morpholin-4-ium-4-yl-4-thiophen-2-ylbutanoate?
The IUPAC name of ethyl (4S)-4-cyano-4-morpholin-4-ium-4-yl-4-thiophen-2-ylbutanoate (CID 7004780) is ethyl (4S)-4-cyano-4-morpholin-4-ium-4-yl-4-thiophen-2-ylbutanoate.
What is the SMILES notation for ethyl (4S)-4-cyano-4-morpholin-4-ium-4-yl-4-thiophen-2-ylbutanoate?
The canonical SMILES for ethyl (4S)-4-cyano-4-morpholin-4-ium-4-yl-4-thiophen-2-ylbutanoate is CCOC(=O)CC[C@](C#N)(c1cccs1)[NH+]1CCOCC1.
What is the InChIKey of ethyl (4S)-4-cyano-4-morpholin-4-ium-4-yl-4-thiophen-2-ylbutanoate?
The InChIKey is BIHSADMHBMUVJL-HNNXBMFYSA-O. The full InChI is InChI=1S/C15H20N2O3S/c1-2-20-14(18)5-6-15(12-16,13-4-3-11-21-13)17-7-9-19-10-8-17/h3-4,11H,2,5-10H2,1H3/p+1/t15-/m0/s1.
What are the key properties of ethyl (4S)-4-cyano-4-morpholin-4-ium-4-yl-4-thiophen-2-ylbutanoate?
ethyl (4S)-4-cyano-4-morpholin-4-ium-4-yl-4-thiophen-2-ylbutanoate has a molecular weight of 309.41 g/mol, XLogP of 0.73, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S)-4-cyano-4-morpholin-4-ium-4-yl-4-thiophen-2-ylbutanoate is sourced from PubChem (CID 7004780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).