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

C22H21N5O5S — CID 46303784

IUPACethyl 4-carbamoyl-2-methyl-5-[2-([1,2,4]triazolo[4,3-a]quinolin-1-ylsulfanyl)propanoylamino]furan-3-carboxylate
SMILESCCOC(=O)c1c(C)oc(NC(=O)C(C)Sc2nnc3ccc4ccccc4n23)c1C(N)=O
InChIInChI=1S/C22H21N5O5S/c1-4-31-21(30)16-11(2)32-20(17(16)18(23)28)24-19(29)12(3)33-22-26-25-15-10-9-13-7-5-6-8-14(13)27(15)22/h5-10,12H,4H2,1-3H3,(H2,23,28)(H,24,29)
InChIKeyGZCUPSIPUVHXGR-UHFFFAOYSA-N
MW467.51 g/mol
LogP3.18
Rot. Bonds7

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

ethyl 4-carbamoyl-2-methyl-5-[2-([1,2,4]triazolo[4,3-a]quinolin-1-ylsulfanyl)propanoylamino]furan-3-carboxylate (PubChem CID 46303784) has the molecular formula C22H21N5O5S and a molecular weight of 467.51 g/mol. Its IUPAC name is ethyl 4-carbamoyl-2-methyl-5-[2-([1,2,4]triazolo[4,3-a]quinolin-1-ylsulfanyl)propanoylamino]furan-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-carbamoyl-2-methyl-5-[2-([1,2,4]triazolo[4,3-a]quinolin-1-ylsulfanyl)propanoylamino]furan-3-carboxylate
PubChem CID46303784
Molecular FormulaC22H21N5O5S
Molecular Weight467.51 g/mol
Exact Mass467.13
IUPAC Nameethyl 4-carbamoyl-2-methyl-5-[2-([1,2,4]triazolo[4,3-a]quinolin-1-ylsulfanyl)propanoylamino]furan-3-carboxylate
SMILESCCOC(=O)c1c(C)oc(NC(=O)C(C)Sc2nnc3ccc4ccccc4n23)c1C(N)=O
InChIInChI=1S/C22H21N5O5S/c1-4-31-21(30)16-11(2)32-20(17(16)18(23)28)24-19(29)12(3)33-22-26-25-15-10-9-13-7-5-6-8-14(13)27(15)22/h5-10,12H,4H2,1-3H3,(H2,23,28)(H,24,29)
InChIKeyGZCUPSIPUVHXGR-UHFFFAOYSA-N
XLogP3.18
TPSA141.82 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.51
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

ethyl 4-acetyl-5-methyl-2-[2-([1,2,4]triazolo[4,3-a]quinolin-1-ylsulfanyl)propanoylamino]furan-3-carboxylate
CID 46303783
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
N-(4-acetamidophenyl)-2-([1,2,4]triazolo[4,3-a]quinolin-1-ylsulfanyl)propanamide
CID 46303604
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-carbamoyl-5-[[2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]amino]-2-methylfuran-3-carboxylate
CID 108757051
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
ethyl 4-acetyl-5-methyl-2-[2-(2-methyl-6-phenylpyrimidin-4-yl)sulfanylpropanoylamino]furan-3-carboxylate
CID 46305318

Frequently Asked Questions

What is the IUPAC name of ethyl 4-carbamoyl-2-methyl-5-[2-([1,2,4]triazolo[4,3-a]quinolin-1-ylsulfanyl)propanoylamino]furan-3-carboxylate?
The IUPAC name of ethyl 4-carbamoyl-2-methyl-5-[2-([1,2,4]triazolo[4,3-a]quinolin-1-ylsulfanyl)propanoylamino]furan-3-carboxylate (CID 46303784) is ethyl 4-carbamoyl-2-methyl-5-[2-([1,2,4]triazolo[4,3-a]quinolin-1-ylsulfanyl)propanoylamino]furan-3-carboxylate.
What is the SMILES notation for ethyl 4-carbamoyl-2-methyl-5-[2-([1,2,4]triazolo[4,3-a]quinolin-1-ylsulfanyl)propanoylamino]furan-3-carboxylate?
The canonical SMILES for ethyl 4-carbamoyl-2-methyl-5-[2-([1,2,4]triazolo[4,3-a]quinolin-1-ylsulfanyl)propanoylamino]furan-3-carboxylate is CCOC(=O)c1c(C)oc(NC(=O)C(C)Sc2nnc3ccc4ccccc4n23)c1C(N)=O.
What is the InChIKey of ethyl 4-carbamoyl-2-methyl-5-[2-([1,2,4]triazolo[4,3-a]quinolin-1-ylsulfanyl)propanoylamino]furan-3-carboxylate?
The InChIKey is GZCUPSIPUVHXGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O5S/c1-4-31-21(30)16-11(2)32-20(17(16)18(23)28)24-19(29)12(3)33-22-26-25-15-10-9-13-7-5-6-8-14(13)27(15)22/h5-10,12H,4H2,1-3H3,(H2,23,28)(H,24,29).
What are the key properties of ethyl 4-carbamoyl-2-methyl-5-[2-([1,2,4]triazolo[4,3-a]quinolin-1-ylsulfanyl)propanoylamino]furan-3-carboxylate?
ethyl 4-carbamoyl-2-methyl-5-[2-([1,2,4]triazolo[4,3-a]quinolin-1-ylsulfanyl)propanoylamino]furan-3-carboxylate has a molecular weight of 467.51 g/mol, XLogP of 3.18, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-carbamoyl-2-methyl-5-[2-([1,2,4]triazolo[4,3-a]quinolin-1-ylsulfanyl)propanoylamino]furan-3-carboxylate is sourced from PubChem (CID 46303784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).