methyl 3-[[2-[[1-(4-methylphenyl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]sulfanyl]acetyl]amino]thiophene-2-carboxylate

C24H19N5O3S2 — CID 53082892

IUPACmethyl 3-[[2-[[1-(4-methylphenyl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]sulfanyl]acetyl]amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1NC(=O)CSc1nc2ccccc2n2c(-c3ccc(C)cc3)nnc12
InChIInChI=1S/C24H19N5O3S2/c1-14-7-9-15(10-8-14)21-27-28-22-23(26-16-5-3-4-6-18(16)29(21)22)34-13-19(30)25-17-11-12-33-20(17)24(31)32-2/h3-12H,13H2,1-2H3,(H,25,30)
InChIKeyNDOYRWNXLZPARW-UHFFFAOYSA-N
MW489.58 g/mol
LogP4.83
Rot. Bonds6

About methyl 3-[[2-[[1-(4-methylphenyl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]sulfanyl]acetyl]amino]thiophene-2-carboxylate

methyl 3-[[2-[[1-(4-methylphenyl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]sulfanyl]acetyl]amino]thiophene-2-carboxylate (PubChem CID 53082892) has the molecular formula C24H19N5O3S2 and a molecular weight of 489.58 g/mol. Its IUPAC name is methyl 3-[[2-[[1-(4-methylphenyl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]sulfanyl]acetyl]amino]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[2-[[1-(4-methylphenyl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]sulfanyl]acetyl]amino]thiophene-2-carboxylate
PubChem CID53082892
Molecular FormulaC24H19N5O3S2
Molecular Weight489.58 g/mol
Exact Mass489.09
IUPAC Namemethyl 3-[[2-[[1-(4-methylphenyl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]sulfanyl]acetyl]amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1NC(=O)CSc1nc2ccccc2n2c(-c3ccc(C)cc3)nnc12
InChIInChI=1S/C24H19N5O3S2/c1-14-7-9-15(10-8-14)21-27-28-22-23(26-16-5-3-4-6-18(16)29(21)22)34-13-19(30)25-17-11-12-33-20(17)24(31)32-2/h3-12H,13H2,1-2H3,(H,25,30)
InChIKeyNDOYRWNXLZPARW-UHFFFAOYSA-N
XLogP4.83
TPSA98.48 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.58
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze methyl 3-[[2-[[1-(4-methylphenyl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]sulfanyl]acetyl]amino]thiophene-2-carboxylate with MolForge

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Related Compounds

N-(2,4-dimethylphenyl)-2-[[1-(4-methylphenyl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]sulfanyl]acetamide
CID 53082869
N-(2-ethoxyphenyl)-2-[[1-(4-methylphenyl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]sulfanyl]acetamide
CID 53028785
N-(2,4-dimethylphenyl)-2-[(1-phenyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)sulfanyl]acetamide
CID 53082823
N-(2-bromophenyl)-2-[(1-phenyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)sulfanyl]acetamide
CID 53082809
N-(5-fluoro-2-methylphenyl)-2-[(1-phenyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)sulfanyl]acetamide
CID 53082831
N-(4-bromophenyl)-2-[(1-phenyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)sulfanyl]acetamide
CID 53082811
N-(2,4-dimethoxyphenyl)-2-[(1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)sulfanyl]acetamide
CID 53082670
methyl 3-[[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]amino]thiophene-2-carboxylate
CID 11837298
methyl 3-[[2-[(5-propan-2-yl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetyl]amino]thiophene-2-carboxylate
CID 6417100
N-(4-methoxyphenyl)-2-[(1-propan-2-yl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)sulfanyl]acetamide
CID 53028769
methyl 3-[[2-[[5-[4-(diethylamino)phenyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-2-carboxylate
CID 36611397
N-(4-cyanophenyl)-2-[(1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)sulfanyl]acetamide
CID 53082662

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-[[1-(4-methylphenyl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]sulfanyl]acetyl]amino]thiophene-2-carboxylate?
The IUPAC name of methyl 3-[[2-[[1-(4-methylphenyl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]sulfanyl]acetyl]amino]thiophene-2-carboxylate (CID 53082892) is methyl 3-[[2-[[1-(4-methylphenyl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]sulfanyl]acetyl]amino]thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[[2-[[1-(4-methylphenyl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]sulfanyl]acetyl]amino]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[[2-[[1-(4-methylphenyl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]sulfanyl]acetyl]amino]thiophene-2-carboxylate is COC(=O)c1sccc1NC(=O)CSc1nc2ccccc2n2c(-c3ccc(C)cc3)nnc12.
What is the InChIKey of methyl 3-[[2-[[1-(4-methylphenyl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]sulfanyl]acetyl]amino]thiophene-2-carboxylate?
The InChIKey is NDOYRWNXLZPARW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N5O3S2/c1-14-7-9-15(10-8-14)21-27-28-22-23(26-16-5-3-4-6-18(16)29(21)22)34-13-19(30)25-17-11-12-33-20(17)24(31)32-2/h3-12H,13H2,1-2H3,(H,25,30).
What are the key properties of methyl 3-[[2-[[1-(4-methylphenyl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]sulfanyl]acetyl]amino]thiophene-2-carboxylate?
methyl 3-[[2-[[1-(4-methylphenyl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]sulfanyl]acetyl]amino]thiophene-2-carboxylate has a molecular weight of 489.58 g/mol, XLogP of 4.83, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-[[1-(4-methylphenyl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]sulfanyl]acetyl]amino]thiophene-2-carboxylate is sourced from PubChem (CID 53082892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).