ethyl 4-acetyl-5-methyl-2-[2-([1,2,4]triazolo[4,3-a]quinolin-1-ylsulfanyl)propanoylamino]furan-3-carboxylate

C23H22N4O5S — CID 46303783

IUPACethyl 4-acetyl-5-methyl-2-[2-([1,2,4]triazolo[4,3-a]quinolin-1-ylsulfanyl)propanoylamino]furan-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)C(C)Sc2nnc3ccc4ccccc4n23)oc(C)c1C(C)=O
InChIInChI=1S/C23H22N4O5S/c1-5-31-22(30)19-18(12(2)28)13(3)32-21(19)24-20(29)14(4)33-23-26-25-17-11-10-15-8-6-7-9-16(15)27(17)23/h6-11,14H,5H2,1-4H3,(H,24,29)
InChIKeySTBFRQFWRGVRSL-UHFFFAOYSA-N
MW466.52 g/mol
LogP4.28
Rot. Bonds7

About ethyl 4-acetyl-5-methyl-2-[2-([1,2,4]triazolo[4,3-a]quinolin-1-ylsulfanyl)propanoylamino]furan-3-carboxylate

ethyl 4-acetyl-5-methyl-2-[2-([1,2,4]triazolo[4,3-a]quinolin-1-ylsulfanyl)propanoylamino]furan-3-carboxylate (PubChem CID 46303783) has the molecular formula C23H22N4O5S and a molecular weight of 466.52 g/mol. Its IUPAC name is ethyl 4-acetyl-5-methyl-2-[2-([1,2,4]triazolo[4,3-a]quinolin-1-ylsulfanyl)propanoylamino]furan-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-acetyl-5-methyl-2-[2-([1,2,4]triazolo[4,3-a]quinolin-1-ylsulfanyl)propanoylamino]furan-3-carboxylate
PubChem CID46303783
Molecular FormulaC23H22N4O5S
Molecular Weight466.52 g/mol
Exact Mass466.13
IUPAC Nameethyl 4-acetyl-5-methyl-2-[2-([1,2,4]triazolo[4,3-a]quinolin-1-ylsulfanyl)propanoylamino]furan-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)C(C)Sc2nnc3ccc4ccccc4n23)oc(C)c1C(C)=O
InChIInChI=1S/C23H22N4O5S/c1-5-31-22(30)19-18(12(2)28)13(3)32-21(19)24-20(29)14(4)33-23-26-25-17-11-10-15-8-6-7-9-16(15)27(17)23/h6-11,14H,5H2,1-4H3,(H,24,29)
InChIKeySTBFRQFWRGVRSL-UHFFFAOYSA-N
XLogP4.28
TPSA115.80 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.52
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze ethyl 4-acetyl-5-methyl-2-[2-([1,2,4]triazolo[4,3-a]quinolin-1-ylsulfanyl)propanoylamino]furan-3-carboxylate with MolForge

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Related Compounds

ethyl 4-carbamoyl-2-methyl-5-[2-([1,2,4]triazolo[4,3-a]quinolin-1-ylsulfanyl)propanoylamino]furan-3-carboxylate
CID 46303784
N-(4-acetamidophenyl)-2-([1,2,4]triazolo[4,3-a]quinolin-1-ylsulfanyl)propanamide
CID 46303604
ethyl 4-acetyl-5-methyl-2-[2-(2-methyl-6-phenylpyrimidin-4-yl)sulfanylpropanoylamino]furan-3-carboxylate
CID 46305318
ethyl 4-carbamoyl-5-[2-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanoylamino]-2-methylfuran-3-carboxylate
CID 46304254
ethyl 4,5-dimethyl-2-[2-([1,2,4]triazolo[4,3-a]quinolin-1-ylsulfanyl)butanoylamino]thiophene-3-carboxylate
CID 46300810
N-(3-hydroxyphenyl)-2-([1,2,4]triazolo[4,3-a]quinolin-1-ylsulfanyl)propanamide
CID 46303602
N-(4-phenyl-1,3-thiazol-2-yl)-2-([1,2,4]triazolo[4,3-a]quinolin-1-ylsulfanyl)propanamide
CID 46303584
ethyl 4-acetyl-2-(2-bromopropanoylamino)-5-methylfuran-3-carboxylate
CID 108763504
N-(3-cyano-4,5-diphenylfuran-2-yl)-2-([1,2,4]triazolo[4,3-a]quinolin-1-ylsulfanyl)butanamide
CID 46303766
N-(4-methylphenyl)-2-([1,2,4]triazolo[4,3-a]quinolin-1-ylsulfanyl)butanamide
CID 46300796
methyl 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[2-([1,2,4]triazolo[4,3-a]quinolin-1-ylsulfanyl)propanoylamino]thiophene-3-carboxylate
CID 46303753
(2S)-1-pyrrolidin-1-yl-2-([1,2,4]triazolo[4,3-a]quinolin-1-ylsulfanyl)propan-1-one
CID 42272540

Frequently Asked Questions

What is the IUPAC name of ethyl 4-acetyl-5-methyl-2-[2-([1,2,4]triazolo[4,3-a]quinolin-1-ylsulfanyl)propanoylamino]furan-3-carboxylate?
The IUPAC name of ethyl 4-acetyl-5-methyl-2-[2-([1,2,4]triazolo[4,3-a]quinolin-1-ylsulfanyl)propanoylamino]furan-3-carboxylate (CID 46303783) is ethyl 4-acetyl-5-methyl-2-[2-([1,2,4]triazolo[4,3-a]quinolin-1-ylsulfanyl)propanoylamino]furan-3-carboxylate.
What is the SMILES notation for ethyl 4-acetyl-5-methyl-2-[2-([1,2,4]triazolo[4,3-a]quinolin-1-ylsulfanyl)propanoylamino]furan-3-carboxylate?
The canonical SMILES for ethyl 4-acetyl-5-methyl-2-[2-([1,2,4]triazolo[4,3-a]quinolin-1-ylsulfanyl)propanoylamino]furan-3-carboxylate is CCOC(=O)c1c(NC(=O)C(C)Sc2nnc3ccc4ccccc4n23)oc(C)c1C(C)=O.
What is the InChIKey of ethyl 4-acetyl-5-methyl-2-[2-([1,2,4]triazolo[4,3-a]quinolin-1-ylsulfanyl)propanoylamino]furan-3-carboxylate?
The InChIKey is STBFRQFWRGVRSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O5S/c1-5-31-22(30)19-18(12(2)28)13(3)32-21(19)24-20(29)14(4)33-23-26-25-17-11-10-15-8-6-7-9-16(15)27(17)23/h6-11,14H,5H2,1-4H3,(H,24,29).
What are the key properties of ethyl 4-acetyl-5-methyl-2-[2-([1,2,4]triazolo[4,3-a]quinolin-1-ylsulfanyl)propanoylamino]furan-3-carboxylate?
ethyl 4-acetyl-5-methyl-2-[2-([1,2,4]triazolo[4,3-a]quinolin-1-ylsulfanyl)propanoylamino]furan-3-carboxylate has a molecular weight of 466.52 g/mol, XLogP of 4.28, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-acetyl-5-methyl-2-[2-([1,2,4]triazolo[4,3-a]quinolin-1-ylsulfanyl)propanoylamino]furan-3-carboxylate is sourced from PubChem (CID 46303783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).