ethyl 4-cyano-5-[[2-(1,3-dimethyl-2,6-dioxo-7-propylpurin-8-yl)sulfanylacetyl]amino]-3-methylthiophene-2-carboxylate

C21H24N6O5S2 — CID 3172866

IUPACethyl 4-cyano-5-[[2-(1,3-dimethyl-2,6-dioxo-7-propylpurin-8-yl)sulfanylacetyl]amino]-3-methylthiophene-2-carboxylate
SMILESCCCn1c(SCC(=O)Nc2sc(C(=O)OCC)c(C)c2C#N)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C21H24N6O5S2/c1-6-8-27-14-16(25(4)21(31)26(5)18(14)29)24-20(27)33-10-13(28)23-17-12(9-22)11(3)15(34-17)19(30)32-7-2/h6-8,10H2,1-5H3,(H,23,28)
InChIKeyYHBMHYNVNVACNZ-UHFFFAOYSA-N
MW504.59 g/mol
LogP1.99
Rot. Bonds8

About ethyl 4-cyano-5-[[2-(1,3-dimethyl-2,6-dioxo-7-propylpurin-8-yl)sulfanylacetyl]amino]-3-methylthiophene-2-carboxylate

ethyl 4-cyano-5-[[2-(1,3-dimethyl-2,6-dioxo-7-propylpurin-8-yl)sulfanylacetyl]amino]-3-methylthiophene-2-carboxylate (PubChem CID 3172866) has the molecular formula C21H24N6O5S2 and a molecular weight of 504.59 g/mol. Its IUPAC name is ethyl 4-cyano-5-[[2-(1,3-dimethyl-2,6-dioxo-7-propylpurin-8-yl)sulfanylacetyl]amino]-3-methylthiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-cyano-5-[[2-(1,3-dimethyl-2,6-dioxo-7-propylpurin-8-yl)sulfanylacetyl]amino]-3-methylthiophene-2-carboxylate
PubChem CID3172866
Molecular FormulaC21H24N6O5S2
Molecular Weight504.59 g/mol
Exact Mass504.12
IUPAC Nameethyl 4-cyano-5-[[2-(1,3-dimethyl-2,6-dioxo-7-propylpurin-8-yl)sulfanylacetyl]amino]-3-methylthiophene-2-carboxylate
SMILESCCCn1c(SCC(=O)Nc2sc(C(=O)OCC)c(C)c2C#N)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C21H24N6O5S2/c1-6-8-27-14-16(25(4)21(31)26(5)18(14)29)24-20(27)33-10-13(28)23-17-12(9-22)11(3)15(34-17)19(30)32-7-2/h6-8,10H2,1-5H3,(H,23,28)
InChIKeyYHBMHYNVNVACNZ-UHFFFAOYSA-N
XLogP1.99
TPSA141.01 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.59
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze ethyl 4-cyano-5-[[2-(1,3-dimethyl-2,6-dioxo-7-propylpurin-8-yl)sulfanylacetyl]amino]-3-methylthiophene-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-(1,3-dimethyl-2,6-dioxo-7-propylpurin-8-yl)sulfanylacetamide
CID 43811526
ethyl 3-[[2-(1,3-dimethyl-2,6-dioxo-7-propylpurin-8-yl)sulfanylacetyl]amino]benzoate
CID 1138417
ethyl 2-[[2-(7-butyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetyl]amino]-1,3-thiazole-4-carboxylate
CID 3186663
2-(1,3-dimethyl-2,6-dioxo-7-propylpurin-8-yl)sulfanyl-N-methylacetamide
CID 861901
ethyl 4-cyano-3-methyl-5-[(2-methylsulfanylacetyl)amino]thiophene-2-carboxylate
CID 123304418
methyl 5-acetyl-4-methyl-2-[[2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfanylacetyl]amino]thiophene-3-carboxylate
CID 3186616
2-(1,3-dimethyl-2,6-dioxo-7-propylpurin-8-yl)sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 650308
methyl 2-[[2-(1,3-dimethyl-2,6-dioxo-7-propylpurin-8-yl)sulfanylacetyl]amino]benzoate
CID 654904
ethyl 4-cyano-3-methyl-5-[[2-(4-methylpyrimidin-2-yl)sulfanylacetyl]amino]thiophene-2-carboxylate
CID 2198264
2-(1,3-dimethyl-2,6-dioxo-7-propylpurin-8-yl)sulfanyl-N-(2,4-dimethylphenyl)acetamide
CID 1138398
ethyl 2-(7-butyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetate
CID 3178512
N-(3-acetamidophenyl)-2-(1,3-dimethyl-2,6-dioxo-7-propylpurin-8-yl)sulfanylacetamide
CID 1138443

Frequently Asked Questions

What is the IUPAC name of ethyl 4-cyano-5-[[2-(1,3-dimethyl-2,6-dioxo-7-propylpurin-8-yl)sulfanylacetyl]amino]-3-methylthiophene-2-carboxylate?
The IUPAC name of ethyl 4-cyano-5-[[2-(1,3-dimethyl-2,6-dioxo-7-propylpurin-8-yl)sulfanylacetyl]amino]-3-methylthiophene-2-carboxylate (CID 3172866) is ethyl 4-cyano-5-[[2-(1,3-dimethyl-2,6-dioxo-7-propylpurin-8-yl)sulfanylacetyl]amino]-3-methylthiophene-2-carboxylate.
What is the SMILES notation for ethyl 4-cyano-5-[[2-(1,3-dimethyl-2,6-dioxo-7-propylpurin-8-yl)sulfanylacetyl]amino]-3-methylthiophene-2-carboxylate?
The canonical SMILES for ethyl 4-cyano-5-[[2-(1,3-dimethyl-2,6-dioxo-7-propylpurin-8-yl)sulfanylacetyl]amino]-3-methylthiophene-2-carboxylate is CCCn1c(SCC(=O)Nc2sc(C(=O)OCC)c(C)c2C#N)nc2c1c(=O)n(C)c(=O)n2C.
What is the InChIKey of ethyl 4-cyano-5-[[2-(1,3-dimethyl-2,6-dioxo-7-propylpurin-8-yl)sulfanylacetyl]amino]-3-methylthiophene-2-carboxylate?
The InChIKey is YHBMHYNVNVACNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N6O5S2/c1-6-8-27-14-16(25(4)21(31)26(5)18(14)29)24-20(27)33-10-13(28)23-17-12(9-22)11(3)15(34-17)19(30)32-7-2/h6-8,10H2,1-5H3,(H,23,28).
What are the key properties of ethyl 4-cyano-5-[[2-(1,3-dimethyl-2,6-dioxo-7-propylpurin-8-yl)sulfanylacetyl]amino]-3-methylthiophene-2-carboxylate?
ethyl 4-cyano-5-[[2-(1,3-dimethyl-2,6-dioxo-7-propylpurin-8-yl)sulfanylacetyl]amino]-3-methylthiophene-2-carboxylate has a molecular weight of 504.59 g/mol, XLogP of 1.99, 8 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-cyano-5-[[2-(1,3-dimethyl-2,6-dioxo-7-propylpurin-8-yl)sulfanylacetyl]amino]-3-methylthiophene-2-carboxylate is sourced from PubChem (CID 3172866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).