ethyl 2-[4-methyl-2-[[2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfanylacetyl]amino]-1,3-thiazol-5-yl]acetate

C18H22N6O5S2 — CID 3186638

IUPACethyl 2-[4-methyl-2-[[2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfanylacetyl]amino]-1,3-thiazol-5-yl]acetate
SMILESCCOC(=O)Cc1sc(NC(=O)CSc2nc3c(c(=O)n(C)c(=O)n3C)n2C)nc1C
InChIInChI=1S/C18H22N6O5S2/c1-6-29-12(26)7-10-9(2)19-16(31-10)20-11(25)8-30-17-21-14-13(22(17)3)15(27)24(5)18(28)23(14)4/h6-8H2,1-5H3,(H,19,20,25)
InChIKeyDMUARRKOUOCJAC-UHFFFAOYSA-N
MW466.55 g/mol
LogP0.57
Rot. Bonds7

About ethyl 2-[4-methyl-2-[[2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfanylacetyl]amino]-1,3-thiazol-5-yl]acetate

ethyl 2-[4-methyl-2-[[2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfanylacetyl]amino]-1,3-thiazol-5-yl]acetate (PubChem CID 3186638) has the molecular formula C18H22N6O5S2 and a molecular weight of 466.55 g/mol. Its IUPAC name is ethyl 2-[4-methyl-2-[[2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfanylacetyl]amino]-1,3-thiazol-5-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-methyl-2-[[2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfanylacetyl]amino]-1,3-thiazol-5-yl]acetate
PubChem CID3186638
Molecular FormulaC18H22N6O5S2
Molecular Weight466.55 g/mol
Exact Mass466.11
IUPAC Nameethyl 2-[4-methyl-2-[[2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfanylacetyl]amino]-1,3-thiazol-5-yl]acetate
SMILESCCOC(=O)Cc1sc(NC(=O)CSc2nc3c(c(=O)n(C)c(=O)n3C)n2C)nc1C
InChIInChI=1S/C18H22N6O5S2/c1-6-29-12(26)7-10-9(2)19-16(31-10)20-11(25)8-30-17-21-14-13(22(17)3)15(27)24(5)18(28)23(14)4/h6-8H2,1-5H3,(H,19,20,25)
InChIKeyDMUARRKOUOCJAC-UHFFFAOYSA-N
XLogP0.57
TPSA130.11 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.55
LogP ≤ 50.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze ethyl 2-[4-methyl-2-[[2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfanylacetyl]amino]-1,3-thiazol-5-yl]acetate with MolForge

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Related Compounds

ethyl 2-[[2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfanylacetyl]amino]benzoate
CID 651659
ethyl 2-[2-[[2-[(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]-4-methyl-1,3-thiazol-5-yl]acetate
CID 135432377
N-phenyl-2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide
CID 5308165
N-(6-methoxy-1,3-benzothiazol-2-yl)-2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide
CID 3186603
ethyl 2-[[2-(7-butyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetyl]amino]-1,3-thiazole-4-carboxylate
CID 3186663
ethyl 2-[2-[[2-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]-4-methyl-1,3-thiazol-5-yl]acetate
CID 135452298
2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide
CID 567556
ethyl 2-(7-butyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetate
CID 3178512
methyl 5-acetyl-4-methyl-2-[[2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfanylacetyl]amino]thiophene-3-carboxylate
CID 3186616
ethyl 2-[2-[[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]amino]-4-methyl-1,3-thiazol-5-yl]acetate
CID 3635146
ethyl 2-[4-methyl-2-[[2-[1-[2-(4-methylphenoxy)ethyl]benzimidazol-2-yl]sulfanylacetyl]amino]-1,3-thiazol-5-yl]acetate
CID 3384308
2-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanyl-N-(1,3-thiazol-2-yl)acetamide
CID 3178494

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-methyl-2-[[2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfanylacetyl]amino]-1,3-thiazol-5-yl]acetate?
The IUPAC name of ethyl 2-[4-methyl-2-[[2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfanylacetyl]amino]-1,3-thiazol-5-yl]acetate (CID 3186638) is ethyl 2-[4-methyl-2-[[2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfanylacetyl]amino]-1,3-thiazol-5-yl]acetate.
What is the SMILES notation for ethyl 2-[4-methyl-2-[[2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfanylacetyl]amino]-1,3-thiazol-5-yl]acetate?
The canonical SMILES for ethyl 2-[4-methyl-2-[[2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfanylacetyl]amino]-1,3-thiazol-5-yl]acetate is CCOC(=O)Cc1sc(NC(=O)CSc2nc3c(c(=O)n(C)c(=O)n3C)n2C)nc1C.
What is the InChIKey of ethyl 2-[4-methyl-2-[[2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfanylacetyl]amino]-1,3-thiazol-5-yl]acetate?
The InChIKey is DMUARRKOUOCJAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N6O5S2/c1-6-29-12(26)7-10-9(2)19-16(31-10)20-11(25)8-30-17-21-14-13(22(17)3)15(27)24(5)18(28)23(14)4/h6-8H2,1-5H3,(H,19,20,25).
What are the key properties of ethyl 2-[4-methyl-2-[[2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfanylacetyl]amino]-1,3-thiazol-5-yl]acetate?
ethyl 2-[4-methyl-2-[[2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfanylacetyl]amino]-1,3-thiazol-5-yl]acetate has a molecular weight of 466.55 g/mol, XLogP of 0.57, 7 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-methyl-2-[[2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfanylacetyl]amino]-1,3-thiazol-5-yl]acetate is sourced from PubChem (CID 3186638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).