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

C21H27N5O5S2 — CID 652111

IUPACethyl 2-[[2-(1,3-dimethyl-2,6-dioxo-7-propylpurin-8-yl)sulfanylacetyl]amino]-4,5-dimethylthiophene-3-carboxylate
SMILESCCCn1c(SCC(=O)Nc2sc(C)c(C)c2C(=O)OCC)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C21H27N5O5S2/c1-7-9-26-15-16(24(5)21(30)25(6)18(15)28)23-20(26)32-10-13(27)22-17-14(19(29)31-8-2)11(3)12(4)33-17/h7-10H2,1-6H3,(H,22,27)
InChIKeyGABJVUDWHGWCKI-UHFFFAOYSA-N
MW493.61 g/mol
LogP2.43
Rot. Bonds8

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

ethyl 2-[[2-(1,3-dimethyl-2,6-dioxo-7-propylpurin-8-yl)sulfanylacetyl]amino]-4,5-dimethylthiophene-3-carboxylate (PubChem CID 652111) has the molecular formula C21H27N5O5S2 and a molecular weight of 493.61 g/mol. Its IUPAC name is ethyl 2-[[2-(1,3-dimethyl-2,6-dioxo-7-propylpurin-8-yl)sulfanylacetyl]amino]-4,5-dimethylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-(1,3-dimethyl-2,6-dioxo-7-propylpurin-8-yl)sulfanylacetyl]amino]-4,5-dimethylthiophene-3-carboxylate
PubChem CID652111
Molecular FormulaC21H27N5O5S2
Molecular Weight493.61 g/mol
Exact Mass493.15
IUPAC Nameethyl 2-[[2-(1,3-dimethyl-2,6-dioxo-7-propylpurin-8-yl)sulfanylacetyl]amino]-4,5-dimethylthiophene-3-carboxylate
SMILESCCCn1c(SCC(=O)Nc2sc(C)c(C)c2C(=O)OCC)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C21H27N5O5S2/c1-7-9-26-15-16(24(5)21(30)25(6)18(15)28)23-20(26)32-10-13(27)22-17-14(19(29)31-8-2)11(3)12(4)33-17/h7-10H2,1-6H3,(H,22,27)
InChIKeyGABJVUDWHGWCKI-UHFFFAOYSA-N
XLogP2.43
TPSA117.22 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.61
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-(1,3-dimethyl-2,6-dioxo-7-propylpurin-8-yl)sulfanylacetyl]amino]-4,5-dimethylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[2-(1,3-dimethyl-2,6-dioxo-7-propylpurin-8-yl)sulfanylacetyl]amino]-4,5-dimethylthiophene-3-carboxylate (CID 652111) is ethyl 2-[[2-(1,3-dimethyl-2,6-dioxo-7-propylpurin-8-yl)sulfanylacetyl]amino]-4,5-dimethylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[2-(1,3-dimethyl-2,6-dioxo-7-propylpurin-8-yl)sulfanylacetyl]amino]-4,5-dimethylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[2-(1,3-dimethyl-2,6-dioxo-7-propylpurin-8-yl)sulfanylacetyl]amino]-4,5-dimethylthiophene-3-carboxylate is CCCn1c(SCC(=O)Nc2sc(C)c(C)c2C(=O)OCC)nc2c1c(=O)n(C)c(=O)n2C.
What is the InChIKey of ethyl 2-[[2-(1,3-dimethyl-2,6-dioxo-7-propylpurin-8-yl)sulfanylacetyl]amino]-4,5-dimethylthiophene-3-carboxylate?
The InChIKey is GABJVUDWHGWCKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O5S2/c1-7-9-26-15-16(24(5)21(30)25(6)18(15)28)23-20(26)32-10-13(27)22-17-14(19(29)31-8-2)11(3)12(4)33-17/h7-10H2,1-6H3,(H,22,27).
What are the key properties of ethyl 2-[[2-(1,3-dimethyl-2,6-dioxo-7-propylpurin-8-yl)sulfanylacetyl]amino]-4,5-dimethylthiophene-3-carboxylate?
ethyl 2-[[2-(1,3-dimethyl-2,6-dioxo-7-propylpurin-8-yl)sulfanylacetyl]amino]-4,5-dimethylthiophene-3-carboxylate has a molecular weight of 493.61 g/mol, XLogP of 2.43, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-(1,3-dimethyl-2,6-dioxo-7-propylpurin-8-yl)sulfanylacetyl]amino]-4,5-dimethylthiophene-3-carboxylate is sourced from PubChem (CID 652111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).