ethyl 6-[[3-(2-amino-2-oxoethyl)-4-oxoquinazolin-2-yl]methylsulfanyl]-5-cyano-2-methylpyridine-3-carboxylate

C21H19N5O4S — CID 16571611

IUPACethyl 6-[[3-(2-amino-2-oxoethyl)-4-oxoquinazolin-2-yl]methylsulfanyl]-5-cyano-2-methylpyridine-3-carboxylate
SMILESCCOC(=O)c1cc(C#N)c(SCc2nc3ccccc3c(=O)n2CC(N)=O)nc1C
InChIInChI=1S/C21H19N5O4S/c1-3-30-21(29)15-8-13(9-22)19(24-12(15)2)31-11-18-25-16-7-5-4-6-14(16)20(28)26(18)10-17(23)27/h4-8H,3,10-11H2,1-2H3,(H2,23,27)
InChIKeyCLINKNQZUIMQEQ-UHFFFAOYSA-N
MW437.48 g/mol
LogP1.93
Rot. Bonds7

About ethyl 6-[[3-(2-amino-2-oxoethyl)-4-oxoquinazolin-2-yl]methylsulfanyl]-5-cyano-2-methylpyridine-3-carboxylate

ethyl 6-[[3-(2-amino-2-oxoethyl)-4-oxoquinazolin-2-yl]methylsulfanyl]-5-cyano-2-methylpyridine-3-carboxylate (PubChem CID 16571611) has the molecular formula C21H19N5O4S and a molecular weight of 437.48 g/mol. Its IUPAC name is ethyl 6-[[3-(2-amino-2-oxoethyl)-4-oxoquinazolin-2-yl]methylsulfanyl]-5-cyano-2-methylpyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-[[3-(2-amino-2-oxoethyl)-4-oxoquinazolin-2-yl]methylsulfanyl]-5-cyano-2-methylpyridine-3-carboxylate
PubChem CID16571611
Molecular FormulaC21H19N5O4S
Molecular Weight437.48 g/mol
Exact Mass437.12
IUPAC Nameethyl 6-[[3-(2-amino-2-oxoethyl)-4-oxoquinazolin-2-yl]methylsulfanyl]-5-cyano-2-methylpyridine-3-carboxylate
SMILESCCOC(=O)c1cc(C#N)c(SCc2nc3ccccc3c(=O)n2CC(N)=O)nc1C
InChIInChI=1S/C21H19N5O4S/c1-3-30-21(29)15-8-13(9-22)19(24-12(15)2)31-11-18-25-16-7-5-4-6-14(16)20(28)26(18)10-17(23)27/h4-8H,3,10-11H2,1-2H3,(H2,23,27)
InChIKeyCLINKNQZUIMQEQ-UHFFFAOYSA-N
XLogP1.93
TPSA140.96 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.48
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze ethyl 6-[[3-(2-amino-2-oxoethyl)-4-oxoquinazolin-2-yl]methylsulfanyl]-5-cyano-2-methylpyridine-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

5-acetyl-6-methyl-2-[(4-oxo-1,2,3-benzotriazin-3-yl)methylsulfanyl]pyridine-3-carbonitrile
CID 18171826
ethyl 5-cyano-6-(cyanomethylsulfanyl)-2-methylpyridine-3-carboxylate
CID 2385885
ethyl 5-cyano-2-methyl-6-[2-oxo-2-[2-(phenylcarbamoyl)anilino]ethyl]sulfanylpyridine-3-carboxylate
CID 24597686
ethyl 5-cyano-2-methyl-6-[(6-methyl-2-phenylimidazo[1,2-a]pyridin-3-yl)methylsulfanyl]pyridine-3-carboxylate
CID 16611667
ethyl 5-cyano-2-methyl-6-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethylsulfanyl]pyridine-3-carboxylate
CID 30824470
2-[2-[[5-(3-chloro-4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-4-oxoquinazolin-3-yl]acetamide
CID 24522184
ethyl 5-cyano-2-methyl-6-[2-(3-methylbutan-2-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylate
CID 17410405
ethyl 6-[1-(2-chloroanilino)-1-oxopropan-2-yl]sulfanyl-5-cyano-2-methylpyridine-3-carboxylate
CID 43015227
2-[2-[[4-(4-methylphenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-4-oxoquinazolin-3-yl]acetamide
CID 24522907
2-[2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-4-oxoquinazolin-3-yl]acetamide
CID 24523688
ethyl 5-cyano-6-[[2-(4-fluorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-2-methylpyridine-3-carboxylate
CID 24667586
2-[2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-oxoquinazolin-3-yl]acetamide
CID 24604408

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[[3-(2-amino-2-oxoethyl)-4-oxoquinazolin-2-yl]methylsulfanyl]-5-cyano-2-methylpyridine-3-carboxylate?
The IUPAC name of ethyl 6-[[3-(2-amino-2-oxoethyl)-4-oxoquinazolin-2-yl]methylsulfanyl]-5-cyano-2-methylpyridine-3-carboxylate (CID 16571611) is ethyl 6-[[3-(2-amino-2-oxoethyl)-4-oxoquinazolin-2-yl]methylsulfanyl]-5-cyano-2-methylpyridine-3-carboxylate.
What is the SMILES notation for ethyl 6-[[3-(2-amino-2-oxoethyl)-4-oxoquinazolin-2-yl]methylsulfanyl]-5-cyano-2-methylpyridine-3-carboxylate?
The canonical SMILES for ethyl 6-[[3-(2-amino-2-oxoethyl)-4-oxoquinazolin-2-yl]methylsulfanyl]-5-cyano-2-methylpyridine-3-carboxylate is CCOC(=O)c1cc(C#N)c(SCc2nc3ccccc3c(=O)n2CC(N)=O)nc1C.
What is the InChIKey of ethyl 6-[[3-(2-amino-2-oxoethyl)-4-oxoquinazolin-2-yl]methylsulfanyl]-5-cyano-2-methylpyridine-3-carboxylate?
The InChIKey is CLINKNQZUIMQEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O4S/c1-3-30-21(29)15-8-13(9-22)19(24-12(15)2)31-11-18-25-16-7-5-4-6-14(16)20(28)26(18)10-17(23)27/h4-8H,3,10-11H2,1-2H3,(H2,23,27).
What are the key properties of ethyl 6-[[3-(2-amino-2-oxoethyl)-4-oxoquinazolin-2-yl]methylsulfanyl]-5-cyano-2-methylpyridine-3-carboxylate?
ethyl 6-[[3-(2-amino-2-oxoethyl)-4-oxoquinazolin-2-yl]methylsulfanyl]-5-cyano-2-methylpyridine-3-carboxylate has a molecular weight of 437.48 g/mol, XLogP of 1.93, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[[3-(2-amino-2-oxoethyl)-4-oxoquinazolin-2-yl]methylsulfanyl]-5-cyano-2-methylpyridine-3-carboxylate is sourced from PubChem (CID 16571611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).