methyl 5-(2-methoxy-2-oxoethyl)-4-oxo-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanylmethyl)-3H-thieno[2,3-d]pyrimidine-6-carboxylate

C17H14N6O5S2 — CID 24578510

IUPACmethyl 5-(2-methoxy-2-oxoethyl)-4-oxo-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanylmethyl)-3H-thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCOC(=O)Cc1c(C(=O)OC)sc2nc(CSc3nc4ncccn4n3)[nH]c(=O)c12
InChIInChI=1S/C17H14N6O5S2/c1-27-10(24)6-8-11-13(25)19-9(20-14(11)30-12(8)15(26)28-2)7-29-17-21-16-18-4-3-5-23(16)22-17/h3-5H,6-7H2,1-2H3,(H,19,20,25)
InChIKeyGWUGAHDXOPLHIQ-UHFFFAOYSA-N
MW446.47 g/mol
LogP1.22
Rot. Bonds6

About methyl 5-(2-methoxy-2-oxoethyl)-4-oxo-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanylmethyl)-3H-thieno[2,3-d]pyrimidine-6-carboxylate

methyl 5-(2-methoxy-2-oxoethyl)-4-oxo-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanylmethyl)-3H-thieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 24578510) has the molecular formula C17H14N6O5S2 and a molecular weight of 446.47 g/mol. Its IUPAC name is methyl 5-(2-methoxy-2-oxoethyl)-4-oxo-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanylmethyl)-3H-thieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namemethyl 5-(2-methoxy-2-oxoethyl)-4-oxo-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanylmethyl)-3H-thieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID24578510
Molecular FormulaC17H14N6O5S2
Molecular Weight446.47 g/mol
Exact Mass446.05
IUPAC Namemethyl 5-(2-methoxy-2-oxoethyl)-4-oxo-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanylmethyl)-3H-thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCOC(=O)Cc1c(C(=O)OC)sc2nc(CSc3nc4ncccn4n3)[nH]c(=O)c12
InChIInChI=1S/C17H14N6O5S2/c1-27-10(24)6-8-11-13(25)19-9(20-14(11)30-12(8)15(26)28-2)7-29-17-21-16-18-4-3-5-23(16)22-17/h3-5H,6-7H2,1-2H3,(H,19,20,25)
InChIKeyGWUGAHDXOPLHIQ-UHFFFAOYSA-N
XLogP1.22
TPSA141.43 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.47
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze methyl 5-(2-methoxy-2-oxoethyl)-4-oxo-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanylmethyl)-3H-thieno[2,3-d]pyrimidine-6-carboxylate with MolForge

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Related Compounds

methyl 5-(2-methoxy-2-oxoethyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 24600489
methyl 5-(2-methoxy-2-oxoethyl)-4-oxo-2-(pyrrolidine-1-carbothioylsulfanylmethyl)-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 27635524
methyl 5-(2-methoxy-2-oxoethyl)-4-oxo-2-(piperidin-1-ylmethyl)-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 8784492
furan-2-ylmethyl-[[6-methoxycarbonyl-5-(2-methoxy-2-oxoethyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl]-methylazanium
CID 8784706
methyl 2-[[2-(4-fluorophenoxy)ethyl-methylamino]methyl]-5-(2-methoxy-2-oxoethyl)-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 24507619
methyl 5-(2-methoxy-2-oxoethyl)-4-oxo-2-[[4-(propan-2-ylamino)piperidin-1-yl]methyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 56542935
methyl 2-[[3-cyclopropyl-6-oxo-5-(trifluoromethyl)pyridazin-1-yl]methyl]-5-(2-methoxy-2-oxoethyl)-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 55875300
methyl 2-[(2-fluorophenyl)sulfanylmethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 8585091
methyl 2-[(4-chlorophenyl)sulfanylmethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 8602593
methyl 5-methyl-4-oxo-2-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 8025240
methyl 2-benzyl-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 2101791
methyl 5-[2-(imidazo[1,2-a]pyridin-2-ylmethylamino)-2-oxoethyl]-2-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 9406073

Frequently Asked Questions

What is the IUPAC name of methyl 5-(2-methoxy-2-oxoethyl)-4-oxo-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanylmethyl)-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of methyl 5-(2-methoxy-2-oxoethyl)-4-oxo-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanylmethyl)-3H-thieno[2,3-d]pyrimidine-6-carboxylate (CID 24578510) is methyl 5-(2-methoxy-2-oxoethyl)-4-oxo-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanylmethyl)-3H-thieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for methyl 5-(2-methoxy-2-oxoethyl)-4-oxo-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanylmethyl)-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for methyl 5-(2-methoxy-2-oxoethyl)-4-oxo-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanylmethyl)-3H-thieno[2,3-d]pyrimidine-6-carboxylate is COC(=O)Cc1c(C(=O)OC)sc2nc(CSc3nc4ncccn4n3)[nH]c(=O)c12.
What is the InChIKey of methyl 5-(2-methoxy-2-oxoethyl)-4-oxo-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanylmethyl)-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is GWUGAHDXOPLHIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N6O5S2/c1-27-10(24)6-8-11-13(25)19-9(20-14(11)30-12(8)15(26)28-2)7-29-17-21-16-18-4-3-5-23(16)22-17/h3-5H,6-7H2,1-2H3,(H,19,20,25).
What are the key properties of methyl 5-(2-methoxy-2-oxoethyl)-4-oxo-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanylmethyl)-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
methyl 5-(2-methoxy-2-oxoethyl)-4-oxo-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanylmethyl)-3H-thieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 446.47 g/mol, XLogP of 1.22, 6 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(2-methoxy-2-oxoethyl)-4-oxo-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanylmethyl)-3H-thieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 24578510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).