ethyl 2-[3-[(3-cyano-4-methylsulfanylphenyl)methyl]-2,4-dioxo-1H-quinazolin-6-yl]acetate

C21H19N3O4S — CID 167779110

IUPACethyl 2-[3-[(3-cyano-4-methylsulfanylphenyl)methyl]-2,4-dioxo-1H-quinazolin-6-yl]acetate
SMILESCCOC(=O)Cc1ccc2[nH]c(=O)n(Cc3ccc(SC)c(C#N)c3)c(=O)c2c1
InChIInChI=1S/C21H19N3O4S/c1-3-28-19(25)10-13-4-6-17-16(9-13)20(26)24(21(27)23-17)12-14-5-7-18(29-2)15(8-14)11-22/h4-9H,3,10,12H2,1-2H3,(H,23,27)
InChIKeyJXFVYOSJKWCYHS-UHFFFAOYSA-N
MW409.47 g/mol
LogP2.44
Rot. Bonds6

About ethyl 2-[3-[(3-cyano-4-methylsulfanylphenyl)methyl]-2,4-dioxo-1H-quinazolin-6-yl]acetate

ethyl 2-[3-[(3-cyano-4-methylsulfanylphenyl)methyl]-2,4-dioxo-1H-quinazolin-6-yl]acetate (PubChem CID 167779110) has the molecular formula C21H19N3O4S and a molecular weight of 409.47 g/mol. Its IUPAC name is ethyl 2-[3-[(3-cyano-4-methylsulfanylphenyl)methyl]-2,4-dioxo-1H-quinazolin-6-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-[(3-cyano-4-methylsulfanylphenyl)methyl]-2,4-dioxo-1H-quinazolin-6-yl]acetate
PubChem CID167779110
Molecular FormulaC21H19N3O4S
Molecular Weight409.47 g/mol
Exact Mass409.11
IUPAC Nameethyl 2-[3-[(3-cyano-4-methylsulfanylphenyl)methyl]-2,4-dioxo-1H-quinazolin-6-yl]acetate
SMILESCCOC(=O)Cc1ccc2[nH]c(=O)n(Cc3ccc(SC)c(C#N)c3)c(=O)c2c1
InChIInChI=1S/C21H19N3O4S/c1-3-28-19(25)10-13-4-6-17-16(9-13)20(26)24(21(27)23-17)12-14-5-7-18(29-2)15(8-14)11-22/h4-9H,3,10,12H2,1-2H3,(H,23,27)
InChIKeyJXFVYOSJKWCYHS-UHFFFAOYSA-N
XLogP2.44
TPSA104.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.47
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[3-[(3-cyano-4-methylsulfanylphenyl)methyl]-2,4-dioxo-1H-quinazolin-6-yl]acetate with MolForge

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Related Compounds

5-[[2,4-dioxo-6-(oxolan-3-yloxy)-1H-quinazolin-3-yl]methyl]-2-methylsulfanylbenzonitrile
CID 166337030
ethyl 2-(3-cyano-4-methoxyphenyl)acetate
CID 134652114
ethyl 2-(3-cyano-4-propanoylphenyl)acetate
CID 134654095
ethyl 2-(3-methoxy-4-methylsulfanylphenyl)acetate
CID 91881387
ethyl 2-[3-cyano-4-(trifluoromethyl)phenyl]acetate
CID 134654120
3-[(4-methoxyphenyl)methyl]-6-methyl-1H-quinazoline-2,4-dione
CID 22449593
ethyl 2-(2-cyano-5-hydroxy-4-methylphenyl)acetate
CID 134632229
methyl 3-[(4-methylsulfanylphenyl)methyl]-2,4-dioxo-1H-quinazoline-7-carboxylate
CID 166180675
ethyl 2-(3-bromo-4-propan-2-ylsulfanylphenyl)acetate
CID 105426834
ethyl 2-[4-(3-chloro-2-oxopropyl)-2-cyanophenyl]acetate
CID 134655605
ethyl 2-(3-cyano-5-ethyl-4-hydroxyphenyl)acetate
CID 134614611
ethyl 2-[3-(aminomethyl)-5-cyano-4-fluorophenyl]acetate
CID 134652233

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[(3-cyano-4-methylsulfanylphenyl)methyl]-2,4-dioxo-1H-quinazolin-6-yl]acetate?
The IUPAC name of ethyl 2-[3-[(3-cyano-4-methylsulfanylphenyl)methyl]-2,4-dioxo-1H-quinazolin-6-yl]acetate (CID 167779110) is ethyl 2-[3-[(3-cyano-4-methylsulfanylphenyl)methyl]-2,4-dioxo-1H-quinazolin-6-yl]acetate.
What is the SMILES notation for ethyl 2-[3-[(3-cyano-4-methylsulfanylphenyl)methyl]-2,4-dioxo-1H-quinazolin-6-yl]acetate?
The canonical SMILES for ethyl 2-[3-[(3-cyano-4-methylsulfanylphenyl)methyl]-2,4-dioxo-1H-quinazolin-6-yl]acetate is CCOC(=O)Cc1ccc2[nH]c(=O)n(Cc3ccc(SC)c(C#N)c3)c(=O)c2c1.
What is the InChIKey of ethyl 2-[3-[(3-cyano-4-methylsulfanylphenyl)methyl]-2,4-dioxo-1H-quinazolin-6-yl]acetate?
The InChIKey is JXFVYOSJKWCYHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O4S/c1-3-28-19(25)10-13-4-6-17-16(9-13)20(26)24(21(27)23-17)12-14-5-7-18(29-2)15(8-14)11-22/h4-9H,3,10,12H2,1-2H3,(H,23,27).
What are the key properties of ethyl 2-[3-[(3-cyano-4-methylsulfanylphenyl)methyl]-2,4-dioxo-1H-quinazolin-6-yl]acetate?
ethyl 2-[3-[(3-cyano-4-methylsulfanylphenyl)methyl]-2,4-dioxo-1H-quinazolin-6-yl]acetate has a molecular weight of 409.47 g/mol, XLogP of 2.44, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[(3-cyano-4-methylsulfanylphenyl)methyl]-2,4-dioxo-1H-quinazolin-6-yl]acetate is sourced from PubChem (CID 167779110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).