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

C21H27N5O5S2 — CID 650198

IUPACethyl 2-[[2-(1,3-dimethyl-2,6-dioxo-7-propan-2-ylpurin-8-yl)sulfanylacetyl]amino]-4,5-dimethylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CSc2nc3c(c(=O)n(C)c(=O)n3C)n2C(C)C)sc(C)c1C
InChIInChI=1S/C21H27N5O5S2/c1-8-31-19(29)14-11(4)12(5)33-17(14)22-13(27)9-32-20-23-16-15(26(20)10(2)3)18(28)25(7)21(30)24(16)6/h10H,8-9H2,1-7H3,(H,22,27)
InChIKeyVNTXIMDCCPNTDT-UHFFFAOYSA-N
MW493.61 g/mol
LogP2.60
Rot. Bonds7

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

ethyl 2-[[2-(1,3-dimethyl-2,6-dioxo-7-propan-2-ylpurin-8-yl)sulfanylacetyl]amino]-4,5-dimethylthiophene-3-carboxylate (PubChem CID 650198) 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-propan-2-ylpurin-8-yl)sulfanylacetyl]amino]-4,5-dimethylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-(1,3-dimethyl-2,6-dioxo-7-propan-2-ylpurin-8-yl)sulfanylacetyl]amino]-4,5-dimethylthiophene-3-carboxylate
PubChem CID650198
Molecular FormulaC21H27N5O5S2
Molecular Weight493.61 g/mol
Exact Mass493.15
IUPAC Nameethyl 2-[[2-(1,3-dimethyl-2,6-dioxo-7-propan-2-ylpurin-8-yl)sulfanylacetyl]amino]-4,5-dimethylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CSc2nc3c(c(=O)n(C)c(=O)n3C)n2C(C)C)sc(C)c1C
InChIInChI=1S/C21H27N5O5S2/c1-8-31-19(29)14-11(4)12(5)33-17(14)22-13(27)9-32-20-23-16-15(26(20)10(2)3)18(28)25(7)21(30)24(16)6/h10H,8-9H2,1-7H3,(H,22,27)
InChIKeyVNTXIMDCCPNTDT-UHFFFAOYSA-N
XLogP2.60
TPSA117.22 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.61
LogP ≤ 52.60
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-propan-2-ylpurin-8-yl)sulfanylacetyl]amino]-4,5-dimethylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[2-(1,3-dimethyl-2,6-dioxo-7-propan-2-ylpurin-8-yl)sulfanylacetyl]amino]-4,5-dimethylthiophene-3-carboxylate (CID 650198) is ethyl 2-[[2-(1,3-dimethyl-2,6-dioxo-7-propan-2-ylpurin-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-propan-2-ylpurin-8-yl)sulfanylacetyl]amino]-4,5-dimethylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[2-(1,3-dimethyl-2,6-dioxo-7-propan-2-ylpurin-8-yl)sulfanylacetyl]amino]-4,5-dimethylthiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)CSc2nc3c(c(=O)n(C)c(=O)n3C)n2C(C)C)sc(C)c1C.
What is the InChIKey of ethyl 2-[[2-(1,3-dimethyl-2,6-dioxo-7-propan-2-ylpurin-8-yl)sulfanylacetyl]amino]-4,5-dimethylthiophene-3-carboxylate?
The InChIKey is VNTXIMDCCPNTDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O5S2/c1-8-31-19(29)14-11(4)12(5)33-17(14)22-13(27)9-32-20-23-16-15(26(20)10(2)3)18(28)25(7)21(30)24(16)6/h10H,8-9H2,1-7H3,(H,22,27).
What are the key properties of ethyl 2-[[2-(1,3-dimethyl-2,6-dioxo-7-propan-2-ylpurin-8-yl)sulfanylacetyl]amino]-4,5-dimethylthiophene-3-carboxylate?
ethyl 2-[[2-(1,3-dimethyl-2,6-dioxo-7-propan-2-ylpurin-8-yl)sulfanylacetyl]amino]-4,5-dimethylthiophene-3-carboxylate has a molecular weight of 493.61 g/mol, XLogP of 2.60, 7 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-propan-2-ylpurin-8-yl)sulfanylacetyl]amino]-4,5-dimethylthiophene-3-carboxylate is sourced from PubChem (CID 650198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).