methyl 4,5-dimethyl-2-[[2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate

C16H16N4O3S2 — CID 1047878

IUPACmethyl 4,5-dimethyl-2-[[2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)CSc2nnc3ccccn23)sc(C)c1C
InChIInChI=1S/C16H16N4O3S2/c1-9-10(2)25-14(13(9)15(22)23-3)17-12(21)8-24-16-19-18-11-6-4-5-7-20(11)16/h4-7H,8H2,1-3H3,(H,17,21)
InChIKeyOVGMRCZRVDWSEP-UHFFFAOYSA-N
MW376.46 g/mol
LogP2.93
Rot. Bonds5

About methyl 4,5-dimethyl-2-[[2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate

methyl 4,5-dimethyl-2-[[2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate (PubChem CID 1047878) has the molecular formula C16H16N4O3S2 and a molecular weight of 376.46 g/mol. Its IUPAC name is methyl 4,5-dimethyl-2-[[2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 4,5-dimethyl-2-[[2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate
PubChem CID1047878
Molecular FormulaC16H16N4O3S2
Molecular Weight376.46 g/mol
Exact Mass376.07
IUPAC Namemethyl 4,5-dimethyl-2-[[2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)CSc2nnc3ccccn23)sc(C)c1C
InChIInChI=1S/C16H16N4O3S2/c1-9-10(2)25-14(13(9)15(22)23-3)17-12(21)8-24-16-19-18-11-6-4-5-7-20(11)16/h4-7H,8H2,1-3H3,(H,17,21)
InChIKeyOVGMRCZRVDWSEP-UHFFFAOYSA-N
XLogP2.93
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Related Compounds

2-[[2-([1,2,4]Triazolo[4,3-a]pyridin-3-ylsulfanyl)acetyl]amino]thiophene-3-carboxamide
CID 2622550
methyl 2-{[([1,2,4]triazolo[4,3-a]pyridin-3-ylthio)acetyl]amino}-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 1189921
Ethyl 4-(4-methylphenyl)-2-(3-{[1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl}propanamido)thiophene-3-carboxylate
CID 1281408
ethyl 4-cyano-3-methyl-5-[({[5-(4-pyridinyl)-4H-1,2,4-triazol-3-yl]thio}acetyl)amino]-2-thiophenecarboxylate
CID 2948527
Methyl 3-{[(2,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)carbonyl]amino}-2-thiophenecarboxylate
CID 2768085
2-Ethyl 4-methyl 3-methyl-5-{[1,2,4]triazolo[1,5-A]pyrimidine-2-amido}thiophene-2,4-dicarboxylate
CID 3148779
Propyl 5-carbamoyl-2-(8-hydro-1,2,4-triazolo[1,5-a]pyrimidin-2-ylcarbonylamino)-4-methylthiophene-3-carboxylate
CID 3148782
ethyl 2-[[2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 2460682
Ethyl 2-[[2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-phenylthiophene-3-carboxylate
CID 2495978
Methyl 2-[[2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 2514026
2-Ethyl 4-propyl 3-methyl-5-[([1,2,4]triazolo[1,5-a]pyrimidin-2-ylcarbonyl)amino]thiophene-2,4-dicarboxylate
CID 3148778
Methyl 5-(diethylcarbamoyl)-4-methyl-2-{[1,2,4]triazolo[1,5-A]pyrimidine-2-amido}thiophene-3-carboxylate
CID 15991397

Frequently Asked Questions

What is the IUPAC name of methyl 4,5-dimethyl-2-[[2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate?
The IUPAC name of methyl 4,5-dimethyl-2-[[2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate (CID 1047878) is methyl 4,5-dimethyl-2-[[2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate.
What is the SMILES notation for methyl 4,5-dimethyl-2-[[2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate?
The canonical SMILES for methyl 4,5-dimethyl-2-[[2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate is COC(=O)c1c(NC(=O)CSc2nnc3ccccn23)sc(C)c1C.
What is the InChIKey of methyl 4,5-dimethyl-2-[[2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate?
The InChIKey is OVGMRCZRVDWSEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O3S2/c1-9-10(2)25-14(13(9)15(22)23-3)17-12(21)8-24-16-19-18-11-6-4-5-7-20(11)16/h4-7H,8H2,1-3H3,(H,17,21).
What are the key properties of methyl 4,5-dimethyl-2-[[2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate?
methyl 4,5-dimethyl-2-[[2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate has a molecular weight of 376.46 g/mol, XLogP of 2.93, 5 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-[[2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 1047878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).