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

C20H25N5O5S2 — CID 651576

IUPACmethyl 2-[[2-(1,3-dimethyl-2,6-dioxo-7-propan-2-ylpurin-8-yl)sulfanylacetyl]amino]-4,5-dimethylthiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)CSc2nc3c(c(=O)n(C)c(=O)n3C)n2C(C)C)sc(C)c1C
InChIInChI=1S/C20H25N5O5S2/c1-9(2)25-14-15(23(5)20(29)24(6)17(14)27)22-19(25)31-8-12(26)21-16-13(18(28)30-7)10(3)11(4)32-16/h9H,8H2,1-7H3,(H,21,26)
InChIKeyCZVXSXRXPQCMSG-UHFFFAOYSA-N
MW479.58 g/mol
LogP2.21
Rot. Bonds6

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

methyl 2-[[2-(1,3-dimethyl-2,6-dioxo-7-propan-2-ylpurin-8-yl)sulfanylacetyl]amino]-4,5-dimethylthiophene-3-carboxylate (PubChem CID 651576) has the molecular formula C20H25N5O5S2 and a molecular weight of 479.58 g/mol. Its IUPAC name is methyl 2-[[2-(1,3-dimethyl-2,6-dioxo-7-propan-2-ylpurin-8-yl)sulfanylacetyl]amino]-4,5-dimethylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[2-(1,3-dimethyl-2,6-dioxo-7-propan-2-ylpurin-8-yl)sulfanylacetyl]amino]-4,5-dimethylthiophene-3-carboxylate
PubChem CID651576
Molecular FormulaC20H25N5O5S2
Molecular Weight479.58 g/mol
Exact Mass479.13
IUPAC Namemethyl 2-[[2-(1,3-dimethyl-2,6-dioxo-7-propan-2-ylpurin-8-yl)sulfanylacetyl]amino]-4,5-dimethylthiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)CSc2nc3c(c(=O)n(C)c(=O)n3C)n2C(C)C)sc(C)c1C
InChIInChI=1S/C20H25N5O5S2/c1-9(2)25-14-15(23(5)20(29)24(6)17(14)27)22-19(25)31-8-12(26)21-16-13(18(28)30-7)10(3)11(4)32-16/h9H,8H2,1-7H3,(H,21,26)
InChIKeyCZVXSXRXPQCMSG-UHFFFAOYSA-N
XLogP2.21
TPSA117.22 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.58
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of methyl 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 methyl 2-[[2-(1,3-dimethyl-2,6-dioxo-7-propan-2-ylpurin-8-yl)sulfanylacetyl]amino]-4,5-dimethylthiophene-3-carboxylate (CID 651576) is methyl 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 methyl 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 methyl 2-[[2-(1,3-dimethyl-2,6-dioxo-7-propan-2-ylpurin-8-yl)sulfanylacetyl]amino]-4,5-dimethylthiophene-3-carboxylate is COC(=O)c1c(NC(=O)CSc2nc3c(c(=O)n(C)c(=O)n3C)n2C(C)C)sc(C)c1C.
What is the InChIKey of methyl 2-[[2-(1,3-dimethyl-2,6-dioxo-7-propan-2-ylpurin-8-yl)sulfanylacetyl]amino]-4,5-dimethylthiophene-3-carboxylate?
The InChIKey is CZVXSXRXPQCMSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O5S2/c1-9(2)25-14-15(23(5)20(29)24(6)17(14)27)22-19(25)31-8-12(26)21-16-13(18(28)30-7)10(3)11(4)32-16/h9H,8H2,1-7H3,(H,21,26).
What are the key properties of methyl 2-[[2-(1,3-dimethyl-2,6-dioxo-7-propan-2-ylpurin-8-yl)sulfanylacetyl]amino]-4,5-dimethylthiophene-3-carboxylate?
methyl 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 479.58 g/mol, XLogP of 2.21, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 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 651576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).