ethyl (2S)-2-[[(S)-tert-butylsulfinyl]amino]-4-[(E)-(2-methyl-1-oxo-3H-isoquinolin-4-ylidene)methyl]pent-4-enoate

C22H30N2O4S — CID 11611452

IUPACethyl (2S)-2-[[(S)-tert-butylsulfinyl]amino]-4-[(E)-(2-methyl-1-oxo-3H-isoquinolin-4-ylidene)methyl]pent-4-enoate
SMILESC=C(/C=C1/CN(C)C(=O)c2ccccc21)C[C@H](N[S@@](=O)C(C)(C)C)C(=O)OCC
InChIInChI=1S/C22H30N2O4S/c1-7-28-21(26)19(23-29(27)22(3,4)5)13-15(2)12-16-14-24(6)20(25)18-11-9-8-10-17(16)18/h8-12,19,23H,2,7,13-14H2,1,3-6H3/b16-12-/t19-,29-/m0/s1
InChIKeyXJIXEQSIMNZMQE-NIAHPYLDSA-N
MW418.56 g/mol
LogP3.09
Rot. Bonds7

About ethyl (2S)-2-[[(S)-tert-butylsulfinyl]amino]-4-[(E)-(2-methyl-1-oxo-3H-isoquinolin-4-ylidene)methyl]pent-4-enoate

ethyl (2S)-2-[[(S)-tert-butylsulfinyl]amino]-4-[(E)-(2-methyl-1-oxo-3H-isoquinolin-4-ylidene)methyl]pent-4-enoate (PubChem CID 11611452) has the molecular formula C22H30N2O4S and a molecular weight of 418.56 g/mol. Its IUPAC name is ethyl (2S)-2-[[(S)-tert-butylsulfinyl]amino]-4-[(E)-(2-methyl-1-oxo-3H-isoquinolin-4-ylidene)methyl]pent-4-enoate.

Molecular Properties

Compound Nameethyl (2S)-2-[[(S)-tert-butylsulfinyl]amino]-4-[(E)-(2-methyl-1-oxo-3H-isoquinolin-4-ylidene)methyl]pent-4-enoate
PubChem CID11611452
Molecular FormulaC22H30N2O4S
Molecular Weight418.56 g/mol
Exact Mass418.19
IUPAC Nameethyl (2S)-2-[[(S)-tert-butylsulfinyl]amino]-4-[(E)-(2-methyl-1-oxo-3H-isoquinolin-4-ylidene)methyl]pent-4-enoate
SMILESC=C(/C=C1/CN(C)C(=O)c2ccccc21)C[C@H](N[S@@](=O)C(C)(C)C)C(=O)OCC
InChIInChI=1S/C22H30N2O4S/c1-7-28-21(26)19(23-29(27)22(3,4)5)13-15(2)12-16-14-24(6)20(25)18-11-9-8-10-17(16)18/h8-12,19,23H,2,7,13-14H2,1,3-6H3/b16-12-/t19-,29-/m0/s1
InChIKeyXJIXEQSIMNZMQE-NIAHPYLDSA-N
XLogP3.09
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.56
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl (2S)-2-[[(S)-tert-butylsulfinyl]amino]-4-[(E)-(2-methyl-1-oxo-3H-isoquinolin-4-ylidene)methyl]pent-4-enoate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 2-[[(S)-tert-butylsulfinyl]amino]-4-phenylpent-4-enoate
CID 11602245
ethyl (2R)-2-[[(R)-tert-butylsulfinyl]amino]-3-phenylpropanoate
CID 10756445
ethyl (2R)-2-[[(R)-tert-butylsulfinyl]amino]-4-[4-(trifluoromethyl)phenyl]pent-4-enoate
CID 11545609
ethyl (2R)-2-[[(R)-tert-butylsulfinyl]amino]-2-phenylacetate
CID 15850589
ethyl (2R)-2-[[(R)-tert-butylsulfinyl]amino]pent-4-enoate
CID 125476863
ethyl (2R)-2-(tert-butylsulfinylamino)-2-(4-methylphenyl)acetate
CID 102471388
[[(R)-tert-butylsulfinyl]amino] (2S)-2-[(3R)-2-methyl-4-methylidene-1-oxo-3H-isoquinolin-3-yl]butanoate
CID 91166891
ethyl 2-(tert-butylsulfinylamino)-3-(4-chlorophenyl)propanoate
CID 72669587
ethyl 2-(tert-butylsulfinylamino)-2-(1-methylpyrrol-2-yl)acetate
CID 101496891
ethyl (2R)-2-[[(R)-tert-butylsulfinyl]amino]-2-(2-methylphenyl)acetate
CID 134940254
ethyl (2R)-4-(1,3-dioxoisoindol-2-yl)-2-hydroxy-3,3-dimethylbutanoate
CID 830896
ethyl (4S)-4-[[(R)-tert-butylsulfinyl]amino]-2-methylidene-5-phenylpentanoate
CID 71573468

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[[(S)-tert-butylsulfinyl]amino]-4-[(E)-(2-methyl-1-oxo-3H-isoquinolin-4-ylidene)methyl]pent-4-enoate?
The IUPAC name of ethyl (2S)-2-[[(S)-tert-butylsulfinyl]amino]-4-[(E)-(2-methyl-1-oxo-3H-isoquinolin-4-ylidene)methyl]pent-4-enoate (CID 11611452) is ethyl (2S)-2-[[(S)-tert-butylsulfinyl]amino]-4-[(E)-(2-methyl-1-oxo-3H-isoquinolin-4-ylidene)methyl]pent-4-enoate.
What is the SMILES notation for ethyl (2S)-2-[[(S)-tert-butylsulfinyl]amino]-4-[(E)-(2-methyl-1-oxo-3H-isoquinolin-4-ylidene)methyl]pent-4-enoate?
The canonical SMILES for ethyl (2S)-2-[[(S)-tert-butylsulfinyl]amino]-4-[(E)-(2-methyl-1-oxo-3H-isoquinolin-4-ylidene)methyl]pent-4-enoate is C=C(/C=C1/CN(C)C(=O)c2ccccc21)C[C@H](N[S@@](=O)C(C)(C)C)C(=O)OCC.
What is the InChIKey of ethyl (2S)-2-[[(S)-tert-butylsulfinyl]amino]-4-[(E)-(2-methyl-1-oxo-3H-isoquinolin-4-ylidene)methyl]pent-4-enoate?
The InChIKey is XJIXEQSIMNZMQE-NIAHPYLDSA-N. The full InChI is InChI=1S/C22H30N2O4S/c1-7-28-21(26)19(23-29(27)22(3,4)5)13-15(2)12-16-14-24(6)20(25)18-11-9-8-10-17(16)18/h8-12,19,23H,2,7,13-14H2,1,3-6H3/b16-12-/t19-,29-/m0/s1.
What are the key properties of ethyl (2S)-2-[[(S)-tert-butylsulfinyl]amino]-4-[(E)-(2-methyl-1-oxo-3H-isoquinolin-4-ylidene)methyl]pent-4-enoate?
ethyl (2S)-2-[[(S)-tert-butylsulfinyl]amino]-4-[(E)-(2-methyl-1-oxo-3H-isoquinolin-4-ylidene)methyl]pent-4-enoate has a molecular weight of 418.56 g/mol, XLogP of 3.09, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[[(S)-tert-butylsulfinyl]amino]-4-[(E)-(2-methyl-1-oxo-3H-isoquinolin-4-ylidene)methyl]pent-4-enoate is sourced from PubChem (CID 11611452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).