ethyl 2-[[2-(7-butyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetyl]amino]-1,3-thiazole-4-carboxylate

C19H24N6O5S2 — CID 3186663

IUPACethyl 2-[[2-(7-butyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetyl]amino]-1,3-thiazole-4-carboxylate
SMILESCCCCn1c(SCC(=O)Nc2nc(C(=O)OCC)cs2)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C19H24N6O5S2/c1-5-7-8-25-13-14(23(3)19(29)24(4)15(13)27)22-18(25)32-10-12(26)21-17-20-11(9-31-17)16(28)30-6-2/h9H,5-8,10H2,1-4H3,(H,20,21,26)
InChIKeyRYJMYHWJACAHKY-UHFFFAOYSA-N
MW480.57 g/mol
LogP1.60
Rot. Bonds9

About ethyl 2-[[2-(7-butyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetyl]amino]-1,3-thiazole-4-carboxylate

ethyl 2-[[2-(7-butyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetyl]amino]-1,3-thiazole-4-carboxylate (PubChem CID 3186663) has the molecular formula C19H24N6O5S2 and a molecular weight of 480.57 g/mol. Its IUPAC name is ethyl 2-[[2-(7-butyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetyl]amino]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-(7-butyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetyl]amino]-1,3-thiazole-4-carboxylate
PubChem CID3186663
Molecular FormulaC19H24N6O5S2
Molecular Weight480.57 g/mol
Exact Mass480.12
IUPAC Nameethyl 2-[[2-(7-butyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetyl]amino]-1,3-thiazole-4-carboxylate
SMILESCCCCn1c(SCC(=O)Nc2nc(C(=O)OCC)cs2)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C19H24N6O5S2/c1-5-7-8-25-13-14(23(3)19(29)24(4)15(13)27)22-18(25)32-10-12(26)21-17-20-11(9-31-17)16(28)30-6-2/h9H,5-8,10H2,1-4H3,(H,20,21,26)
InChIKeyRYJMYHWJACAHKY-UHFFFAOYSA-N
XLogP1.60
TPSA130.11 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.57
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze ethyl 2-[[2-(7-butyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetyl]amino]-1,3-thiazole-4-carboxylate with MolForge

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Related Compounds

ethyl 2-(7-butyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetate
CID 3178512
2-(1,3-dimethyl-2,6-dioxo-7-propylpurin-8-yl)sulfanyl-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]acetamide
CID 3172868
N-tert-butyl-2-(7-butyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide
CID 3188050
ethyl 3-[[2-(1,3-dimethyl-2,6-dioxo-7-propylpurin-8-yl)sulfanylacetyl]amino]benzoate
CID 1138417
ethyl 4-cyano-5-[[2-(1,3-dimethyl-2,6-dioxo-7-propylpurin-8-yl)sulfanylacetyl]amino]-3-methylthiophene-2-carboxylate
CID 3172866
2-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanyl-N-(1,3-thiazol-2-yl)acetamide
CID 3178494
2-(7-butyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanyl-N-(thiophen-2-ylmethyl)acetamide
CID 653480
ethyl 2-[[2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfanylacetyl]amino]benzoate
CID 651659
2-(1,3-dimethyl-2,6-dioxo-7-propylpurin-8-yl)sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 650308
N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-(1,3-dimethyl-2,6-dioxo-7-propylpurin-8-yl)sulfanylacetamide
CID 43811526
2-(1,3-dimethyl-2,6-dioxo-7-propylpurin-8-yl)sulfanyl-N-methylacetamide
CID 861901
5-[[2-(7-butyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetyl]amino]-2-phenyltriazole-4-carboxamide
CID 4281034

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-(7-butyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetyl]amino]-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-[[2-(7-butyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetyl]amino]-1,3-thiazole-4-carboxylate (CID 3186663) is ethyl 2-[[2-(7-butyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetyl]amino]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[[2-(7-butyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetyl]amino]-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-[[2-(7-butyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetyl]amino]-1,3-thiazole-4-carboxylate is CCCCn1c(SCC(=O)Nc2nc(C(=O)OCC)cs2)nc2c1c(=O)n(C)c(=O)n2C.
What is the InChIKey of ethyl 2-[[2-(7-butyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetyl]amino]-1,3-thiazole-4-carboxylate?
The InChIKey is RYJMYHWJACAHKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N6O5S2/c1-5-7-8-25-13-14(23(3)19(29)24(4)15(13)27)22-18(25)32-10-12(26)21-17-20-11(9-31-17)16(28)30-6-2/h9H,5-8,10H2,1-4H3,(H,20,21,26).
What are the key properties of ethyl 2-[[2-(7-butyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetyl]amino]-1,3-thiazole-4-carboxylate?
ethyl 2-[[2-(7-butyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetyl]amino]-1,3-thiazole-4-carboxylate has a molecular weight of 480.57 g/mol, XLogP of 1.60, 9 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-(7-butyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetyl]amino]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 3186663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).