[2-(2,4-dimethylanilino)-2-oxoethyl] 3-[3-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]propanoate

C26H29N5O5S — CID 135812279

IUPAC[2-(2,4-dimethylanilino)-2-oxoethyl] 3-[3-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]propanoate
SMILESCc1ccc(NC(=O)COC(=O)CCc2nnc(SCC(=O)Nc3ccc(C)cc3C)[nH]c2=O)c(C)c1
InChIInChI=1S/C26H29N5O5S/c1-15-5-7-19(17(3)11-15)27-22(32)13-36-24(34)10-9-21-25(35)29-26(31-30-21)37-14-23(33)28-20-8-6-16(2)12-18(20)4/h5-8,11-12H,9-10,13-14H2,1-4H3,(H,27,32)(H,28,33)(H,29,31,35)
InChIKeyYRGDWBGTMPDXEA-UHFFFAOYSA-N
MW523.62 g/mol
LogP3.24
Rot. Bonds10

About [2-(2,4-dimethylanilino)-2-oxoethyl] 3-[3-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]propanoate

[2-(2,4-dimethylanilino)-2-oxoethyl] 3-[3-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]propanoate (PubChem CID 135812279) has the molecular formula C26H29N5O5S and a molecular weight of 523.62 g/mol. Its IUPAC name is [2-(2,4-dimethylanilino)-2-oxoethyl] 3-[3-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]propanoate.

Molecular Properties

Compound Name[2-(2,4-dimethylanilino)-2-oxoethyl] 3-[3-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]propanoate
PubChem CID135812279
Molecular FormulaC26H29N5O5S
Molecular Weight523.62 g/mol
Exact Mass523.19
IUPAC Name[2-(2,4-dimethylanilino)-2-oxoethyl] 3-[3-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]propanoate
SMILESCc1ccc(NC(=O)COC(=O)CCc2nnc(SCC(=O)Nc3ccc(C)cc3C)[nH]c2=O)c(C)c1
InChIInChI=1S/C26H29N5O5S/c1-15-5-7-19(17(3)11-15)27-22(32)13-36-24(34)10-9-21-25(35)29-26(31-30-21)37-14-23(33)28-20-8-6-16(2)12-18(20)4/h5-8,11-12H,9-10,13-14H2,1-4H3,(H,27,32)(H,28,33)(H,29,31,35)
InChIKeyYRGDWBGTMPDXEA-UHFFFAOYSA-N
XLogP3.24
TPSA143.14 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.62
LogP ≤ 53.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

[2-(2,5-difluoroanilino)-2-oxoethyl] 3-[3-[2-(2,5-difluoroanilino)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]propanoate
CID 135720856
3-[5-oxo-3-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-4H-1,2,4-triazin-6-yl]propanoic acid
CID 135686439
N-(2,4-dimethylphenyl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]acetamide
CID 135680917
N-(2,4-dimethylphenyl)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 135399216
N-(2,4-dimethylphenyl)-2-[(6-methyl-4-oxo-3,5-dihydropyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 135630771
N-[4-amino-2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-4-methylbenzamide
CID 135705811
N-(2,5-dimethylphenyl)-2-[[6-(4-methylphenyl)-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]acetamide
CID 135877276
3-[3-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]propanoate
CID 135560890
N-[2-[3-[2-(4-fluoro-2-methylanilino)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]-4-methylphenyl]propanamide
CID 135969885
[2-(2,4-dimethylanilino)-2-oxoethyl] 2-methoxyacetate
CID 7776162
[2-(2,4-dimethylanilino)-2-oxoethyl] 3-thiophen-3-ylpropanoate
CID 8610928
[2-(2,4-dimethylanilino)-2-oxoethyl] 3-(2-methoxyphenyl)propanoate
CID 7871146

Frequently Asked Questions

What is the IUPAC name of [2-(2,4-dimethylanilino)-2-oxoethyl] 3-[3-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]propanoate?
The IUPAC name of [2-(2,4-dimethylanilino)-2-oxoethyl] 3-[3-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]propanoate (CID 135812279) is [2-(2,4-dimethylanilino)-2-oxoethyl] 3-[3-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]propanoate.
What is the SMILES notation for [2-(2,4-dimethylanilino)-2-oxoethyl] 3-[3-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]propanoate?
The canonical SMILES for [2-(2,4-dimethylanilino)-2-oxoethyl] 3-[3-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]propanoate is Cc1ccc(NC(=O)COC(=O)CCc2nnc(SCC(=O)Nc3ccc(C)cc3C)[nH]c2=O)c(C)c1.
What is the InChIKey of [2-(2,4-dimethylanilino)-2-oxoethyl] 3-[3-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]propanoate?
The InChIKey is YRGDWBGTMPDXEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O5S/c1-15-5-7-19(17(3)11-15)27-22(32)13-36-24(34)10-9-21-25(35)29-26(31-30-21)37-14-23(33)28-20-8-6-16(2)12-18(20)4/h5-8,11-12H,9-10,13-14H2,1-4H3,(H,27,32)(H,28,33)(H,29,31,35).
What are the key properties of [2-(2,4-dimethylanilino)-2-oxoethyl] 3-[3-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]propanoate?
[2-(2,4-dimethylanilino)-2-oxoethyl] 3-[3-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]propanoate has a molecular weight of 523.62 g/mol, XLogP of 3.24, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,4-dimethylanilino)-2-oxoethyl] 3-[3-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]propanoate is sourced from PubChem (CID 135812279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).