dimethyl 5-[[2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate

C18H19N5O5S2 — CID 2478783

IUPACdimethyl 5-[[2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
SMILESCOC(=O)c1sc(NC(=O)CSc2nc3nc(C)cc(C)n3n2)c(C(=O)OC)c1C
InChIInChI=1S/C18H19N5O5S2/c1-8-6-9(2)23-17(19-8)21-18(22-23)29-7-11(24)20-14-12(15(25)27-4)10(3)13(30-14)16(26)28-5/h6H,7H2,1-5H3,(H,20,24)
InChIKeyHILYQKPOTNBCNC-UHFFFAOYSA-N
MW449.51 g/mol
LogP2.42
Rot. Bonds6

About dimethyl 5-[[2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate

dimethyl 5-[[2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate (PubChem CID 2478783) has the molecular formula C18H19N5O5S2 and a molecular weight of 449.51 g/mol. Its IUPAC name is dimethyl 5-[[2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-[[2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
PubChem CID2478783
Molecular FormulaC18H19N5O5S2
Molecular Weight449.51 g/mol
Exact Mass449.08
IUPAC Namedimethyl 5-[[2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
SMILESCOC(=O)c1sc(NC(=O)CSc2nc3nc(C)cc(C)n3n2)c(C(=O)OC)c1C
InChIInChI=1S/C18H19N5O5S2/c1-8-6-9(2)23-17(19-8)21-18(22-23)29-7-11(24)20-14-12(15(25)27-4)10(3)13(30-14)16(26)28-5/h6H,7H2,1-5H3,(H,20,24)
InChIKeyHILYQKPOTNBCNC-UHFFFAOYSA-N
XLogP2.42
TPSA124.78 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.51
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze dimethyl 5-[[2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[[2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate?
The IUPAC name of dimethyl 5-[[2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate (CID 2478783) is dimethyl 5-[[2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate.
What is the SMILES notation for dimethyl 5-[[2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate?
The canonical SMILES for dimethyl 5-[[2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate is COC(=O)c1sc(NC(=O)CSc2nc3nc(C)cc(C)n3n2)c(C(=O)OC)c1C.
What is the InChIKey of dimethyl 5-[[2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate?
The InChIKey is HILYQKPOTNBCNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O5S2/c1-8-6-9(2)23-17(19-8)21-18(22-23)29-7-11(24)20-14-12(15(25)27-4)10(3)13(30-14)16(26)28-5/h6H,7H2,1-5H3,(H,20,24).
What are the key properties of dimethyl 5-[[2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate?
dimethyl 5-[[2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate has a molecular weight of 449.51 g/mol, XLogP of 2.42, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-[[2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate is sourced from PubChem (CID 2478783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).