[(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 2-benzo[e][1]benzofuran-1-ylacetate

C22H16N2O4S — CID 8023790

IUPAC[(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 2-benzo[e][1]benzofuran-1-ylacetate
SMILESCc1csc([C@@H](C#N)C(=O)COC(=O)Cc2coc3ccc4ccccc4c23)n1
InChIInChI=1S/C22H16N2O4S/c1-13-12-29-22(24-13)17(9-23)18(25)11-28-20(26)8-15-10-27-19-7-6-14-4-2-3-5-16(14)21(15)19/h2-7,10,12,17H,8,11H2,1H3/t17-/m0/s1
InChIKeyOYIJEKIIOTUTIG-KRWDZBQOSA-N
MW404.45 g/mol
LogP4.31
Rot. Bonds6

About [(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 2-benzo[e][1]benzofuran-1-ylacetate

[(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 2-benzo[e][1]benzofuran-1-ylacetate (PubChem CID 8023790) has the molecular formula C22H16N2O4S and a molecular weight of 404.45 g/mol. Its IUPAC name is [(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 2-benzo[e][1]benzofuran-1-ylacetate.

Molecular Properties

Compound Name[(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 2-benzo[e][1]benzofuran-1-ylacetate
PubChem CID8023790
Molecular FormulaC22H16N2O4S
Molecular Weight404.45 g/mol
Exact Mass404.08
IUPAC Name[(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 2-benzo[e][1]benzofuran-1-ylacetate
SMILESCc1csc([C@@H](C#N)C(=O)COC(=O)Cc2coc3ccc4ccccc4c23)n1
InChIInChI=1S/C22H16N2O4S/c1-13-12-29-22(24-13)17(9-23)18(25)11-28-20(26)8-15-10-27-19-7-6-14-4-2-3-5-16(14)21(15)19/h2-7,10,12,17H,8,11H2,1H3/t17-/m0/s1
InChIKeyOYIJEKIIOTUTIG-KRWDZBQOSA-N
XLogP4.31
TPSA93.19 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.45
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 2-(6-methyl-1-benzofuran-3-yl)acetate
CID 8023785
[(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 1-hydroxynaphthalene-2-carboxylate
CID 8956707
[(3R)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 3-phenylsulfanylpropanoate
CID 8938933
[(3R)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 2-(2,3-dihydro-1H-inden-5-yl)acetate
CID 9060544
[(3R)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 2-(2-chlorophenoxy)acetate
CID 8940293
[(3R)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 1H-indazole-3-carboxylate
CID 8010193
[(3R)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 2-(2-benzylphenoxy)acetate
CID 40984805
[(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 2-(trifluoromethyl)benzoate
CID 8863649
[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 2-benzo[e][1]benzofuran-1-ylacetate
CID 2417416
[(3R)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 4-(4-methylphenyl)-4-oxobutanoate
CID 8945915
[(3R)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 2-(2-pyridin-3-yl-1,3-thiazol-4-yl)acetate
CID 8918747
[(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 2-(3-chlorophenoxy)acetate
CID 8955278

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 2-benzo[e][1]benzofuran-1-ylacetate?
The IUPAC name of [(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 2-benzo[e][1]benzofuran-1-ylacetate (CID 8023790) is [(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 2-benzo[e][1]benzofuran-1-ylacetate.
What is the SMILES notation for [(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 2-benzo[e][1]benzofuran-1-ylacetate?
The canonical SMILES for [(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 2-benzo[e][1]benzofuran-1-ylacetate is Cc1csc([C@@H](C#N)C(=O)COC(=O)Cc2coc3ccc4ccccc4c23)n1.
What is the InChIKey of [(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 2-benzo[e][1]benzofuran-1-ylacetate?
The InChIKey is OYIJEKIIOTUTIG-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H16N2O4S/c1-13-12-29-22(24-13)17(9-23)18(25)11-28-20(26)8-15-10-27-19-7-6-14-4-2-3-5-16(14)21(15)19/h2-7,10,12,17H,8,11H2,1H3/t17-/m0/s1.
What are the key properties of [(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 2-benzo[e][1]benzofuran-1-ylacetate?
[(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 2-benzo[e][1]benzofuran-1-ylacetate has a molecular weight of 404.45 g/mol, XLogP of 4.31, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 2-benzo[e][1]benzofuran-1-ylacetate is sourced from PubChem (CID 8023790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).