ethyl 4-cyano-5-[(E)-[1-(3,4-dimethylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-3-methylthiophene-2-carboxylate

C22H20N4O5S — CID 135699738

IUPACethyl 4-cyano-5-[(E)-[1-(3,4-dimethylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-3-methylthiophene-2-carboxylate
SMILESCCOC(=O)c1sc(/N=C/c2c(O)n(-c3ccc(C)c(C)c3)c(=O)[nH]c2=O)c(C#N)c1C
InChIInChI=1S/C22H20N4O5S/c1-5-31-21(29)17-13(4)15(9-23)19(32-17)24-10-16-18(27)25-22(30)26(20(16)28)14-7-6-11(2)12(3)8-14/h6-8,10,28H,5H2,1-4H3,(H,25,27,30)/b24-10+
InChIKeyACOMNYFIFNYPMB-YSURURNPSA-N
MW452.49 g/mol
LogP3.02
Rot. Bonds5

About ethyl 4-cyano-5-[(E)-[1-(3,4-dimethylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-3-methylthiophene-2-carboxylate

ethyl 4-cyano-5-[(E)-[1-(3,4-dimethylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-3-methylthiophene-2-carboxylate (PubChem CID 135699738) has the molecular formula C22H20N4O5S and a molecular weight of 452.49 g/mol. Its IUPAC name is ethyl 4-cyano-5-[(E)-[1-(3,4-dimethylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-3-methylthiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-cyano-5-[(E)-[1-(3,4-dimethylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-3-methylthiophene-2-carboxylate
PubChem CID135699738
Molecular FormulaC22H20N4O5S
Molecular Weight452.49 g/mol
Exact Mass452.12
IUPAC Nameethyl 4-cyano-5-[(E)-[1-(3,4-dimethylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-3-methylthiophene-2-carboxylate
SMILESCCOC(=O)c1sc(/N=C/c2c(O)n(-c3ccc(C)c(C)c3)c(=O)[nH]c2=O)c(C#N)c1C
InChIInChI=1S/C22H20N4O5S/c1-5-31-21(29)17-13(4)15(9-23)19(32-17)24-10-16-18(27)25-22(30)26(20(16)28)14-7-6-11(2)12(3)8-14/h6-8,10,28H,5H2,1-4H3,(H,25,27,30)/b24-10+
InChIKeyACOMNYFIFNYPMB-YSURURNPSA-N
XLogP3.02
TPSA137.54 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.49
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-cyano-5-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-3-methylthiophene-2-carboxylate
CID 135579132
5-[(2-aminophenyl)iminomethyl]-1-(3,4-dimethylphenyl)-6-hydroxypyrimidine-2,4-dione
CID 1414869
2-[[6-hydroxy-1-(3-methylphenyl)-2,4-dioxopyrimidin-5-yl]methylideneamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carbonitrile
CID 3116292
2-[[1-(4-chlorophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 3129636
[(E)-[1-(3,4-dimethylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]urea
CID 135822374
2-[[1-(3-chlorophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 1221225
N-[2-[[1-(3,4-dimethylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]phenyl]propanamide
CID 1397890
1-(3,4-dimethylphenyl)-6-hydroxy-5-[(6-methoxy-1,3-benzothiazol-2-yl)iminomethyl]pyrimidine-2,4-dione
CID 4606966
4-[[1-(3,4-dimethylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-3-methylbenzenesulfonamide
CID 1226968
5-[[4-(1-adamantyl)phenyl]iminomethyl]-1-(3,4-dimethylphenyl)-6-hydroxypyrimidine-2,4-dione
CID 5226530
ethyl 2-chloro-5-[[6-hydroxy-1-(3-methylphenyl)-2,4-dioxopyrimidin-5-yl]methylideneamino]benzoate
CID 4996794
5-[3-(diethylamino)propyliminomethyl]-1-(3,4-dimethylphenyl)-6-hydroxypyrimidine-2,4-dione
CID 3258723

Frequently Asked Questions

What is the IUPAC name of ethyl 4-cyano-5-[(E)-[1-(3,4-dimethylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-3-methylthiophene-2-carboxylate?
The IUPAC name of ethyl 4-cyano-5-[(E)-[1-(3,4-dimethylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-3-methylthiophene-2-carboxylate (CID 135699738) is ethyl 4-cyano-5-[(E)-[1-(3,4-dimethylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-3-methylthiophene-2-carboxylate.
What is the SMILES notation for ethyl 4-cyano-5-[(E)-[1-(3,4-dimethylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-3-methylthiophene-2-carboxylate?
The canonical SMILES for ethyl 4-cyano-5-[(E)-[1-(3,4-dimethylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-3-methylthiophene-2-carboxylate is CCOC(=O)c1sc(/N=C/c2c(O)n(-c3ccc(C)c(C)c3)c(=O)[nH]c2=O)c(C#N)c1C.
What is the InChIKey of ethyl 4-cyano-5-[(E)-[1-(3,4-dimethylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-3-methylthiophene-2-carboxylate?
The InChIKey is ACOMNYFIFNYPMB-YSURURNPSA-N. The full InChI is InChI=1S/C22H20N4O5S/c1-5-31-21(29)17-13(4)15(9-23)19(32-17)24-10-16-18(27)25-22(30)26(20(16)28)14-7-6-11(2)12(3)8-14/h6-8,10,28H,5H2,1-4H3,(H,25,27,30)/b24-10+.
What are the key properties of ethyl 4-cyano-5-[(E)-[1-(3,4-dimethylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-3-methylthiophene-2-carboxylate?
ethyl 4-cyano-5-[(E)-[1-(3,4-dimethylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-3-methylthiophene-2-carboxylate has a molecular weight of 452.49 g/mol, XLogP of 3.02, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-cyano-5-[(E)-[1-(3,4-dimethylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-3-methylthiophene-2-carboxylate is sourced from PubChem (CID 135699738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).