[2-(1-methyl-2-oxo-3H-indol-5-yl)-2-oxoethyl] 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate

C19H15N3O4S2 — CID 8951668

IUPAC[2-(1-methyl-2-oxo-3H-indol-5-yl)-2-oxoethyl] 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate
SMILESCN1C(=O)Cc2cc(C(=O)COC(=O)CSc3ncnc4sccc34)ccc21
InChIInChI=1S/C19H15N3O4S2/c1-22-14-3-2-11(6-12(14)7-16(22)24)15(23)8-26-17(25)9-28-19-13-4-5-27-18(13)20-10-21-19/h2-6,10H,7-9H2,1H3
InChIKeyUJDXDWAPOIMREU-UHFFFAOYSA-N
MW413.48 g/mol
LogP2.73
Rot. Bonds6

About [2-(1-methyl-2-oxo-3H-indol-5-yl)-2-oxoethyl] 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate

[2-(1-methyl-2-oxo-3H-indol-5-yl)-2-oxoethyl] 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate (PubChem CID 8951668) has the molecular formula C19H15N3O4S2 and a molecular weight of 413.48 g/mol. Its IUPAC name is [2-(1-methyl-2-oxo-3H-indol-5-yl)-2-oxoethyl] 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate.

Molecular Properties

Compound Name[2-(1-methyl-2-oxo-3H-indol-5-yl)-2-oxoethyl] 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate
PubChem CID8951668
Molecular FormulaC19H15N3O4S2
Molecular Weight413.48 g/mol
Exact Mass413.05
IUPAC Name[2-(1-methyl-2-oxo-3H-indol-5-yl)-2-oxoethyl] 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate
SMILESCN1C(=O)Cc2cc(C(=O)COC(=O)CSc3ncnc4sccc34)ccc21
InChIInChI=1S/C19H15N3O4S2/c1-22-14-3-2-11(6-12(14)7-16(22)24)15(23)8-26-17(25)9-28-19-13-4-5-27-18(13)20-10-21-19/h2-6,10H,7-9H2,1H3
InChIKeyUJDXDWAPOIMREU-UHFFFAOYSA-N
XLogP2.73
TPSA89.46 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.48
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [2-(1-methyl-2-oxo-3H-indol-5-yl)-2-oxoethyl] 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate?
The IUPAC name of [2-(1-methyl-2-oxo-3H-indol-5-yl)-2-oxoethyl] 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate (CID 8951668) is [2-(1-methyl-2-oxo-3H-indol-5-yl)-2-oxoethyl] 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate.
What is the SMILES notation for [2-(1-methyl-2-oxo-3H-indol-5-yl)-2-oxoethyl] 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate?
The canonical SMILES for [2-(1-methyl-2-oxo-3H-indol-5-yl)-2-oxoethyl] 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate is CN1C(=O)Cc2cc(C(=O)COC(=O)CSc3ncnc4sccc34)ccc21.
What is the InChIKey of [2-(1-methyl-2-oxo-3H-indol-5-yl)-2-oxoethyl] 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate?
The InChIKey is UJDXDWAPOIMREU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N3O4S2/c1-22-14-3-2-11(6-12(14)7-16(22)24)15(23)8-26-17(25)9-28-19-13-4-5-27-18(13)20-10-21-19/h2-6,10H,7-9H2,1H3.
What are the key properties of [2-(1-methyl-2-oxo-3H-indol-5-yl)-2-oxoethyl] 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate?
[2-(1-methyl-2-oxo-3H-indol-5-yl)-2-oxoethyl] 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate has a molecular weight of 413.48 g/mol, XLogP of 2.73, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-methyl-2-oxo-3H-indol-5-yl)-2-oxoethyl] 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate is sourced from PubChem (CID 8951668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).