methyl 4,5-dimethyl-2-[3-([1,2,4]triazolo[4,3-a]quinolin-1-ylsulfanyl)propanoylamino]thiophene-3-carboxylate

C21H20N4O3S2 — CID 46303772

IUPACmethyl 4,5-dimethyl-2-[3-([1,2,4]triazolo[4,3-a]quinolin-1-ylsulfanyl)propanoylamino]thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)CCSc2nnc3ccc4ccccc4n23)sc(C)c1C
InChIInChI=1S/C21H20N4O3S2/c1-12-13(2)30-19(18(12)20(27)28-3)22-17(26)10-11-29-21-24-23-16-9-8-14-6-4-5-7-15(14)25(16)21/h4-9H,10-11H2,1-3H3,(H,22,26)
InChIKeyDDLZYJUDQCFINW-UHFFFAOYSA-N
MW440.55 g/mol
LogP4.47
Rot. Bonds6

About methyl 4,5-dimethyl-2-[3-([1,2,4]triazolo[4,3-a]quinolin-1-ylsulfanyl)propanoylamino]thiophene-3-carboxylate

methyl 4,5-dimethyl-2-[3-([1,2,4]triazolo[4,3-a]quinolin-1-ylsulfanyl)propanoylamino]thiophene-3-carboxylate (PubChem CID 46303772) has the molecular formula C21H20N4O3S2 and a molecular weight of 440.55 g/mol. Its IUPAC name is methyl 4,5-dimethyl-2-[3-([1,2,4]triazolo[4,3-a]quinolin-1-ylsulfanyl)propanoylamino]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 4,5-dimethyl-2-[3-([1,2,4]triazolo[4,3-a]quinolin-1-ylsulfanyl)propanoylamino]thiophene-3-carboxylate
PubChem CID46303772
Molecular FormulaC21H20N4O3S2
Molecular Weight440.55 g/mol
Exact Mass440.10
IUPAC Namemethyl 4,5-dimethyl-2-[3-([1,2,4]triazolo[4,3-a]quinolin-1-ylsulfanyl)propanoylamino]thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)CCSc2nnc3ccc4ccccc4n23)sc(C)c1C
InChIInChI=1S/C21H20N4O3S2/c1-12-13(2)30-19(18(12)20(27)28-3)22-17(26)10-11-29-21-24-23-16-9-8-14-6-4-5-7-15(14)25(16)21/h4-9H,10-11H2,1-3H3,(H,22,26)
InChIKeyDDLZYJUDQCFINW-UHFFFAOYSA-N
XLogP4.47
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.55
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Related Compounds

N-(3,5-dimethylphenyl)-3-([1,2,4]triazolo[4,3-a]quinolin-1-ylsulfanyl)propanamide
CID 46303689
4-(4-methylphenyl)-2-[3-([1,2,4]triazolo[4,3-a]quinolin-1-ylsulfanyl)propanoylamino]thiophene-3-carboxamide
CID 46303776
2-[3-([1,2,4]triazolo[4,3-a]quinolin-1-ylsulfanyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 39758131
ethyl 4,5-dimethyl-2-[2-([1,2,4]triazolo[4,3-a]quinolin-1-ylsulfanyl)butanoylamino]thiophene-3-carboxylate
CID 46300810
N-(5-chloro-2-methylphenyl)-3-([1,2,4]triazolo[4,3-a]quinolin-1-ylsulfanyl)propanamide
CID 46303693
methyl 4,5-dimethyl-2-[3-(4-methylphenyl)sulfanylpropanoylamino]thiophene-3-carboxylate
CID 7521418
N-(3-chloro-4-methylphenyl)-3-([1,2,4]triazolo[4,3-a]quinolin-1-ylsulfanyl)propanamide
CID 46303692
methyl 4,5-dimethyl-2-(4-phenylsulfanylbutanoylamino)thiophene-3-carboxylate
CID 41085962
ethyl 4,5-dimethyl-2-(3-phenylsulfanylpropanoylamino)thiophene-3-carboxylate
CID 2473560
methyl 2-[3-[3-[(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-3-oxopropyl]sulfanylpropanoylamino]-4,5-dimethylthiophene-3-carboxylate
CID 4244442
ethyl 4,5-dimethyl-2-[3-[(5,7,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanoylamino]thiophene-3-carboxylate
CID 46304484
methyl 4,5-dimethyl-2-[4-(4-methylphenyl)sulfanylbutanoylamino]thiophene-3-carboxylate
CID 41086291

Frequently Asked Questions

What is the IUPAC name of methyl 4,5-dimethyl-2-[3-([1,2,4]triazolo[4,3-a]quinolin-1-ylsulfanyl)propanoylamino]thiophene-3-carboxylate?
The IUPAC name of methyl 4,5-dimethyl-2-[3-([1,2,4]triazolo[4,3-a]quinolin-1-ylsulfanyl)propanoylamino]thiophene-3-carboxylate (CID 46303772) is methyl 4,5-dimethyl-2-[3-([1,2,4]triazolo[4,3-a]quinolin-1-ylsulfanyl)propanoylamino]thiophene-3-carboxylate.
What is the SMILES notation for methyl 4,5-dimethyl-2-[3-([1,2,4]triazolo[4,3-a]quinolin-1-ylsulfanyl)propanoylamino]thiophene-3-carboxylate?
The canonical SMILES for methyl 4,5-dimethyl-2-[3-([1,2,4]triazolo[4,3-a]quinolin-1-ylsulfanyl)propanoylamino]thiophene-3-carboxylate is COC(=O)c1c(NC(=O)CCSc2nnc3ccc4ccccc4n23)sc(C)c1C.
What is the InChIKey of methyl 4,5-dimethyl-2-[3-([1,2,4]triazolo[4,3-a]quinolin-1-ylsulfanyl)propanoylamino]thiophene-3-carboxylate?
The InChIKey is DDLZYJUDQCFINW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O3S2/c1-12-13(2)30-19(18(12)20(27)28-3)22-17(26)10-11-29-21-24-23-16-9-8-14-6-4-5-7-15(14)25(16)21/h4-9H,10-11H2,1-3H3,(H,22,26).
What are the key properties of methyl 4,5-dimethyl-2-[3-([1,2,4]triazolo[4,3-a]quinolin-1-ylsulfanyl)propanoylamino]thiophene-3-carboxylate?
methyl 4,5-dimethyl-2-[3-([1,2,4]triazolo[4,3-a]quinolin-1-ylsulfanyl)propanoylamino]thiophene-3-carboxylate has a molecular weight of 440.55 g/mol, XLogP of 4.47, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4,5-dimethyl-2-[3-([1,2,4]triazolo[4,3-a]quinolin-1-ylsulfanyl)propanoylamino]thiophene-3-carboxylate is sourced from PubChem (CID 46303772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).