furan-2-ylmethyl-[[6-methoxycarbonyl-5-(2-methoxy-2-oxoethyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl]-methylazanium

C18H20N3O6S+ — CID 8784706

IUPACfuran-2-ylmethyl-[[6-methoxycarbonyl-5-(2-methoxy-2-oxoethyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl]-methylazanium
SMILESCOC(=O)Cc1c(C(=O)OC)sc2nc(C[NH+](C)Cc3ccco3)[nH]c(=O)c12
InChIInChI=1S/C18H19N3O6S/c1-21(8-10-5-4-6-27-10)9-12-19-16(23)14-11(7-13(22)25-2)15(18(24)26-3)28-17(14)20-12/h4-6H,7-9H2,1-3H3,(H,19,20,23)/p+1
InChIKeyCXUBBJAXKQQEMP-UHFFFAOYSA-O
MW406.44 g/mol
LogP0.29
Rot. Bonds7

About furan-2-ylmethyl-[[6-methoxycarbonyl-5-(2-methoxy-2-oxoethyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl]-methylazanium

furan-2-ylmethyl-[[6-methoxycarbonyl-5-(2-methoxy-2-oxoethyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl]-methylazanium (PubChem CID 8784706) has the molecular formula C18H20N3O6S+ and a molecular weight of 406.44 g/mol. Its IUPAC name is furan-2-ylmethyl-[[6-methoxycarbonyl-5-(2-methoxy-2-oxoethyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl]-methylazanium.

Molecular Properties

Compound Namefuran-2-ylmethyl-[[6-methoxycarbonyl-5-(2-methoxy-2-oxoethyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl]-methylazanium
PubChem CID8784706
Molecular FormulaC18H20N3O6S+
Molecular Weight406.44 g/mol
Exact Mass406.11
IUPAC Namefuran-2-ylmethyl-[[6-methoxycarbonyl-5-(2-methoxy-2-oxoethyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl]-methylazanium
SMILESCOC(=O)Cc1c(C(=O)OC)sc2nc(C[NH+](C)Cc3ccco3)[nH]c(=O)c12
InChIInChI=1S/C18H19N3O6S/c1-21(8-10-5-4-6-27-10)9-12-19-16(23)14-11(7-13(22)25-2)15(18(24)26-3)28-17(14)20-12/h4-6H,7-9H2,1-3H3,(H,19,20,23)/p+1
InChIKeyCXUBBJAXKQQEMP-UHFFFAOYSA-O
XLogP0.29
TPSA115.93 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.44
LogP ≤ 50.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze furan-2-ylmethyl-[[6-methoxycarbonyl-5-(2-methoxy-2-oxoethyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl]-methylazanium with MolForge

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Related Compounds

methyl 5-(2-methoxy-2-oxoethyl)-4-oxo-2-(piperidin-1-ylmethyl)-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 8784492
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)-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-[[4-(propan-2-ylamino)piperidin-1-yl]methyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 56542935
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
methyl 5-(2-methoxy-2-oxoethyl)-4-oxo-2-(pyrrolidine-1-carbothioylsulfanylmethyl)-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 27635524
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-benzyl-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 2101791
methyl 5-methyl-4-oxo-2-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 7853632
methyl 2-[[cyclopropyl-[(2S)-2-hydroxy-2-phenylethyl]amino]methyl]-5-ethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 93195484
2-benzyl-N-[4-(furan-2-yl)butan-2-yl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide
CID 24654737
[2-[[3,5-bis(methoxycarbonyl)-4-methylthiophen-2-yl]amino]-2-oxoethyl]-(furan-2-ylmethyl)-methylazanium
CID 9334318

Frequently Asked Questions

What is the IUPAC name of furan-2-ylmethyl-[[6-methoxycarbonyl-5-(2-methoxy-2-oxoethyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl]-methylazanium?
The IUPAC name of furan-2-ylmethyl-[[6-methoxycarbonyl-5-(2-methoxy-2-oxoethyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl]-methylazanium (CID 8784706) is furan-2-ylmethyl-[[6-methoxycarbonyl-5-(2-methoxy-2-oxoethyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl]-methylazanium.
What is the SMILES notation for furan-2-ylmethyl-[[6-methoxycarbonyl-5-(2-methoxy-2-oxoethyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl]-methylazanium?
The canonical SMILES for furan-2-ylmethyl-[[6-methoxycarbonyl-5-(2-methoxy-2-oxoethyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl]-methylazanium is COC(=O)Cc1c(C(=O)OC)sc2nc(C[NH+](C)Cc3ccco3)[nH]c(=O)c12.
What is the InChIKey of furan-2-ylmethyl-[[6-methoxycarbonyl-5-(2-methoxy-2-oxoethyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl]-methylazanium?
The InChIKey is CXUBBJAXKQQEMP-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H19N3O6S/c1-21(8-10-5-4-6-27-10)9-12-19-16(23)14-11(7-13(22)25-2)15(18(24)26-3)28-17(14)20-12/h4-6H,7-9H2,1-3H3,(H,19,20,23)/p+1.
What are the key properties of furan-2-ylmethyl-[[6-methoxycarbonyl-5-(2-methoxy-2-oxoethyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl]-methylazanium?
furan-2-ylmethyl-[[6-methoxycarbonyl-5-(2-methoxy-2-oxoethyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl]-methylazanium has a molecular weight of 406.44 g/mol, XLogP of 0.29, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for furan-2-ylmethyl-[[6-methoxycarbonyl-5-(2-methoxy-2-oxoethyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl]-methylazanium is sourced from PubChem (CID 8784706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).