N-(3-cyano-4,5-diphenylfuran-2-yl)-2-([1,2,4]triazolo[4,3-a]quinolin-1-ylsulfanyl)butanamide

C31H23N5O2S — CID 46303766

IUPACN-(3-cyano-4,5-diphenylfuran-2-yl)-2-([1,2,4]triazolo[4,3-a]quinolin-1-ylsulfanyl)butanamide
SMILESCCC(Sc1nnc2ccc3ccccc3n12)C(=O)Nc1oc(-c2ccccc2)c(-c2ccccc2)c1C#N
InChIInChI=1S/C31H23N5O2S/c1-2-25(39-31-35-34-26-18-17-20-11-9-10-16-24(20)36(26)31)29(37)33-30-23(19-32)27(21-12-5-3-6-13-21)28(38-30)22-14-7-4-8-15-22/h3-18,25H,2H2,1H3,(H,33,37)
InChIKeyRRPOYTDWLADODW-UHFFFAOYSA-N
MW529.63 g/mol
LogP7.19
Rot. Bonds7

About N-(3-cyano-4,5-diphenylfuran-2-yl)-2-([1,2,4]triazolo[4,3-a]quinolin-1-ylsulfanyl)butanamide

N-(3-cyano-4,5-diphenylfuran-2-yl)-2-([1,2,4]triazolo[4,3-a]quinolin-1-ylsulfanyl)butanamide (PubChem CID 46303766) has the molecular formula C31H23N5O2S and a molecular weight of 529.63 g/mol. Its IUPAC name is N-(3-cyano-4,5-diphenylfuran-2-yl)-2-([1,2,4]triazolo[4,3-a]quinolin-1-ylsulfanyl)butanamide.

Molecular Properties

Compound NameN-(3-cyano-4,5-diphenylfuran-2-yl)-2-([1,2,4]triazolo[4,3-a]quinolin-1-ylsulfanyl)butanamide
PubChem CID46303766
Molecular FormulaC31H23N5O2S
Molecular Weight529.63 g/mol
Exact Mass529.16
IUPAC NameN-(3-cyano-4,5-diphenylfuran-2-yl)-2-([1,2,4]triazolo[4,3-a]quinolin-1-ylsulfanyl)butanamide
SMILESCCC(Sc1nnc2ccc3ccccc3n12)C(=O)Nc1oc(-c2ccccc2)c(-c2ccccc2)c1C#N
InChIInChI=1S/C31H23N5O2S/c1-2-25(39-31-35-34-26-18-17-20-11-9-10-16-24(20)36(26)31)29(37)33-30-23(19-32)27(21-12-5-3-6-13-21)28(38-30)22-14-7-4-8-15-22/h3-18,25H,2H2,1H3,(H,33,37)
InChIKeyRRPOYTDWLADODW-UHFFFAOYSA-N
XLogP7.19
TPSA96.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.63
LogP ≤ 57.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(3-cyano-4,5-diphenylfuran-2-yl)-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]butanamide
CID 46303992
N-(4-methylphenyl)-2-([1,2,4]triazolo[4,3-a]quinolin-1-ylsulfanyl)butanamide
CID 46300796
ethyl 4,5-dimethyl-2-[2-([1,2,4]triazolo[4,3-a]quinolin-1-ylsulfanyl)butanoylamino]thiophene-3-carboxylate
CID 46300810
2-bromo-N-(3-cyano-4,5-diphenylfuran-2-yl)propanamide
CID 108757660
ethyl 4-carbamoyl-2-methyl-5-[2-([1,2,4]triazolo[4,3-a]quinolin-1-ylsulfanyl)propanoylamino]furan-3-carboxylate
CID 46303784
N-(3-cyano-4,5-diphenylfuran-2-yl)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanamide
CID 108757691
N-(3-cyano-4,5-diphenylfuran-2-yl)-2-phenylsulfanylacetamide
CID 2234351
ethyl 4-acetyl-5-methyl-2-[2-([1,2,4]triazolo[4,3-a]quinolin-1-ylsulfanyl)propanoylamino]furan-3-carboxylate
CID 46303783
2-(3-amino-5-ethylsulfanyl-1,2,4-triazol-4-yl)-N-(3-cyano-4,5-diphenylfuran-2-yl)acetamide
CID 46305635
N-(3-cyano-4,5-diphenylfuran-2-yl)-2-quinolin-2-ylsulfanylacetamide
CID 39765916
N-(4-phenyl-1,3-thiazol-2-yl)-2-([1,2,4]triazolo[4,3-a]quinolin-1-ylsulfanyl)propanamide
CID 46303584
N-(4-acetamidophenyl)-2-([1,2,4]triazolo[4,3-a]quinolin-1-ylsulfanyl)propanamide
CID 46303604

Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-4,5-diphenylfuran-2-yl)-2-([1,2,4]triazolo[4,3-a]quinolin-1-ylsulfanyl)butanamide?
The IUPAC name of N-(3-cyano-4,5-diphenylfuran-2-yl)-2-([1,2,4]triazolo[4,3-a]quinolin-1-ylsulfanyl)butanamide (CID 46303766) is N-(3-cyano-4,5-diphenylfuran-2-yl)-2-([1,2,4]triazolo[4,3-a]quinolin-1-ylsulfanyl)butanamide.
What is the SMILES notation for N-(3-cyano-4,5-diphenylfuran-2-yl)-2-([1,2,4]triazolo[4,3-a]quinolin-1-ylsulfanyl)butanamide?
The canonical SMILES for N-(3-cyano-4,5-diphenylfuran-2-yl)-2-([1,2,4]triazolo[4,3-a]quinolin-1-ylsulfanyl)butanamide is CCC(Sc1nnc2ccc3ccccc3n12)C(=O)Nc1oc(-c2ccccc2)c(-c2ccccc2)c1C#N.
What is the InChIKey of N-(3-cyano-4,5-diphenylfuran-2-yl)-2-([1,2,4]triazolo[4,3-a]quinolin-1-ylsulfanyl)butanamide?
The InChIKey is RRPOYTDWLADODW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H23N5O2S/c1-2-25(39-31-35-34-26-18-17-20-11-9-10-16-24(20)36(26)31)29(37)33-30-23(19-32)27(21-12-5-3-6-13-21)28(38-30)22-14-7-4-8-15-22/h3-18,25H,2H2,1H3,(H,33,37).
What are the key properties of N-(3-cyano-4,5-diphenylfuran-2-yl)-2-([1,2,4]triazolo[4,3-a]quinolin-1-ylsulfanyl)butanamide?
N-(3-cyano-4,5-diphenylfuran-2-yl)-2-([1,2,4]triazolo[4,3-a]quinolin-1-ylsulfanyl)butanamide has a molecular weight of 529.63 g/mol, XLogP of 7.19, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyano-4,5-diphenylfuran-2-yl)-2-([1,2,4]triazolo[4,3-a]quinolin-1-ylsulfanyl)butanamide is sourced from PubChem (CID 46303766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).