ethyl 2-[[2-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]oxyacetyl]amino]-4-ethyl-5-methylthiophene-3-carboxylate

C21H25N5O7S — CID 16525672

IUPACethyl 2-[[2-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]oxyacetyl]amino]-4-ethyl-5-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)COC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)sc(C)c1CC
InChIInChI=1S/C21H25N5O7S/c1-6-12-11(3)34-18(15(12)20(30)32-7-2)23-13(27)9-33-14(28)8-26-10-22-17-16(26)19(29)25(5)21(31)24(17)4/h10H,6-9H2,1-5H3,(H,23,27)
InChIKeyCSPMTBLESPVJTC-UHFFFAOYSA-N
MW491.53 g/mol
LogP0.72
Rot. Bonds8

About ethyl 2-[[2-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]oxyacetyl]amino]-4-ethyl-5-methylthiophene-3-carboxylate

ethyl 2-[[2-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]oxyacetyl]amino]-4-ethyl-5-methylthiophene-3-carboxylate (PubChem CID 16525672) has the molecular formula C21H25N5O7S and a molecular weight of 491.53 g/mol. Its IUPAC name is ethyl 2-[[2-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]oxyacetyl]amino]-4-ethyl-5-methylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]oxyacetyl]amino]-4-ethyl-5-methylthiophene-3-carboxylate
PubChem CID16525672
Molecular FormulaC21H25N5O7S
Molecular Weight491.53 g/mol
Exact Mass491.15
IUPAC Nameethyl 2-[[2-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]oxyacetyl]amino]-4-ethyl-5-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)COC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)sc(C)c1CC
InChIInChI=1S/C21H25N5O7S/c1-6-12-11(3)34-18(15(12)20(30)32-7-2)23-13(27)9-33-14(28)8-26-10-22-17-16(26)19(29)25(5)21(31)24(17)4/h10H,6-9H2,1-5H3,(H,23,27)
InChIKeyCSPMTBLESPVJTC-UHFFFAOYSA-N
XLogP0.72
TPSA143.52 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.53
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze ethyl 2-[[2-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]oxyacetyl]amino]-4-ethyl-5-methylthiophene-3-carboxylate with MolForge

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Related Compounds

2-[2-(7-Ethyl-1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-ylsulfanyl)-acetylamino]-4,5-dimethyl-thiophene-3-carboxylic acid ethyl ester
CID 650111
2-[2-(7-Isopropyl-1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-ylsulfanyl)-acetylamino]-4,5-dimethyl-thiophene-3-carboxylic acid ethyl ester
CID 650198
Methyl 2-[[2-[2-(benzimidazol-1-yl)acetyl]oxyacetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 2395688
3-Aminopyrazinic acid [2-[[3-carbethoxy-5-(dimethylcarbamoyl)-4-methyl-2-thienyl]amino]-2-keto-ethyl] ester
CID 24979037
2-[2-(1,3-Dimethyl-2,6-dioxo-7-propyl-2,3,6,7-tetrahydro-1H-purin-8-ylsulfanyl)-acetylamino]-4,5-dimethyl-thiophene-3-carboxylic acid ethyl ester
CID 652111
Ethyl 2-[[2-[2-(benzimidazol-1-yl)acetyl]oxyacetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 2395685
Ethyl 2-[[2-(1,3-dimethyl-2,6-dioxo-7-propan-2-ylpurin-8-yl)sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3189508
2-[2-(1,3-Dimethyl-2,6-dioxo-7-propyl-2,3,6,7-tetrahydro-1H-purin-8-ylsulfanyl)-acetylamino]-4,5-dimethyl-thiophene-3-carboxylic acid methyl ester
CID 647419
[2-[(3-Cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate
CID 3603208
Dimethyl 5-amino-3-[(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)methyl]thiophene-2,4-dicarboxylate
CID 4786111
2-[2-(7-Isopropyl-1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-ylsulfanyl)-acetylamino]-4,5-dimethyl-thiophene-3-carboxylic acid methyl ester
CID 651576
ethyl 2-{[(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)acetyl]amino}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1164364

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]oxyacetyl]amino]-4-ethyl-5-methylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[2-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]oxyacetyl]amino]-4-ethyl-5-methylthiophene-3-carboxylate (CID 16525672) is ethyl 2-[[2-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]oxyacetyl]amino]-4-ethyl-5-methylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[2-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]oxyacetyl]amino]-4-ethyl-5-methylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[2-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]oxyacetyl]amino]-4-ethyl-5-methylthiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)COC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)sc(C)c1CC.
What is the InChIKey of ethyl 2-[[2-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]oxyacetyl]amino]-4-ethyl-5-methylthiophene-3-carboxylate?
The InChIKey is CSPMTBLESPVJTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O7S/c1-6-12-11(3)34-18(15(12)20(30)32-7-2)23-13(27)9-33-14(28)8-26-10-22-17-16(26)19(29)25(5)21(31)24(17)4/h10H,6-9H2,1-5H3,(H,23,27).
What are the key properties of ethyl 2-[[2-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]oxyacetyl]amino]-4-ethyl-5-methylthiophene-3-carboxylate?
ethyl 2-[[2-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]oxyacetyl]amino]-4-ethyl-5-methylthiophene-3-carboxylate has a molecular weight of 491.53 g/mol, XLogP of 0.72, 8 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]oxyacetyl]amino]-4-ethyl-5-methylthiophene-3-carboxylate is sourced from PubChem (CID 16525672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).