methyl 4-methyl-3-[[2-(triazolo[4,5-b]pyridin-3-yloxymethyl)morpholine-4-carbothioyl]amino]thiophene-2-carboxylate

C18H20N6O4S2 — CID 3689884

IUPACmethyl 4-methyl-3-[[2-(triazolo[4,5-b]pyridin-3-yloxymethyl)morpholine-4-carbothioyl]amino]thiophene-2-carboxylate
SMILESCOC(=O)c1scc(C)c1NC(=S)N1CCOC(COn2nnc3cccnc32)C1
InChIInChI=1S/C18H20N6O4S2/c1-11-10-30-15(17(25)26-2)14(11)20-18(29)23-6-7-27-12(8-23)9-28-24-16-13(21-22-24)4-3-5-19-16/h3-5,10,12H,6-9H2,1-2H3,(H,20,29)
InChIKeyUCQDQGYMNCPFNR-UHFFFAOYSA-N
MW448.53 g/mol
LogP1.51
Rot. Bonds5

About methyl 4-methyl-3-[[2-(triazolo[4,5-b]pyridin-3-yloxymethyl)morpholine-4-carbothioyl]amino]thiophene-2-carboxylate

methyl 4-methyl-3-[[2-(triazolo[4,5-b]pyridin-3-yloxymethyl)morpholine-4-carbothioyl]amino]thiophene-2-carboxylate (PubChem CID 3689884) has the molecular formula C18H20N6O4S2 and a molecular weight of 448.53 g/mol. Its IUPAC name is methyl 4-methyl-3-[[2-(triazolo[4,5-b]pyridin-3-yloxymethyl)morpholine-4-carbothioyl]amino]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-methyl-3-[[2-(triazolo[4,5-b]pyridin-3-yloxymethyl)morpholine-4-carbothioyl]amino]thiophene-2-carboxylate
PubChem CID3689884
Molecular FormulaC18H20N6O4S2
Molecular Weight448.53 g/mol
Exact Mass448.10
IUPAC Namemethyl 4-methyl-3-[[2-(triazolo[4,5-b]pyridin-3-yloxymethyl)morpholine-4-carbothioyl]amino]thiophene-2-carboxylate
SMILESCOC(=O)c1scc(C)c1NC(=S)N1CCOC(COn2nnc3cccnc32)C1
InChIInChI=1S/C18H20N6O4S2/c1-11-10-30-15(17(25)26-2)14(11)20-18(29)23-6-7-27-12(8-23)9-28-24-16-13(21-22-24)4-3-5-19-16/h3-5,10,12H,6-9H2,1-2H3,(H,20,29)
InChIKeyUCQDQGYMNCPFNR-UHFFFAOYSA-N
XLogP1.51
TPSA103.63 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.53
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-methyl-3-[[2-(triazolo[4,5-b]pyridin-3-yloxymethyl)morpholine-4-carbothioyl]amino]thiophene-2-carboxylate?
The IUPAC name of methyl 4-methyl-3-[[2-(triazolo[4,5-b]pyridin-3-yloxymethyl)morpholine-4-carbothioyl]amino]thiophene-2-carboxylate (CID 3689884) is methyl 4-methyl-3-[[2-(triazolo[4,5-b]pyridin-3-yloxymethyl)morpholine-4-carbothioyl]amino]thiophene-2-carboxylate.
What is the SMILES notation for methyl 4-methyl-3-[[2-(triazolo[4,5-b]pyridin-3-yloxymethyl)morpholine-4-carbothioyl]amino]thiophene-2-carboxylate?
The canonical SMILES for methyl 4-methyl-3-[[2-(triazolo[4,5-b]pyridin-3-yloxymethyl)morpholine-4-carbothioyl]amino]thiophene-2-carboxylate is COC(=O)c1scc(C)c1NC(=S)N1CCOC(COn2nnc3cccnc32)C1.
What is the InChIKey of methyl 4-methyl-3-[[2-(triazolo[4,5-b]pyridin-3-yloxymethyl)morpholine-4-carbothioyl]amino]thiophene-2-carboxylate?
The InChIKey is UCQDQGYMNCPFNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N6O4S2/c1-11-10-30-15(17(25)26-2)14(11)20-18(29)23-6-7-27-12(8-23)9-28-24-16-13(21-22-24)4-3-5-19-16/h3-5,10,12H,6-9H2,1-2H3,(H,20,29).
What are the key properties of methyl 4-methyl-3-[[2-(triazolo[4,5-b]pyridin-3-yloxymethyl)morpholine-4-carbothioyl]amino]thiophene-2-carboxylate?
methyl 4-methyl-3-[[2-(triazolo[4,5-b]pyridin-3-yloxymethyl)morpholine-4-carbothioyl]amino]thiophene-2-carboxylate has a molecular weight of 448.53 g/mol, XLogP of 1.51, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methyl-3-[[2-(triazolo[4,5-b]pyridin-3-yloxymethyl)morpholine-4-carbothioyl]amino]thiophene-2-carboxylate is sourced from PubChem (CID 3689884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).