[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate

C19H21N3O3S2 — CID 7736018

IUPAC[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate
SMILESCCCn1c(C)cc(C(=O)COC(=O)CSc2ncnc3sccc23)c1C
InChIInChI=1S/C19H21N3O3S2/c1-4-6-22-12(2)8-15(13(22)3)16(23)9-25-17(24)10-27-19-14-5-7-26-18(14)20-11-21-19/h5,7-8,11H,4,6,9-10H2,1-3H3
InChIKeyQTQFKZVJLXTTJG-UHFFFAOYSA-N
MW403.53 g/mol
LogP4.04
Rot. Bonds8

About [2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate

[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate (PubChem CID 7736018) has the molecular formula C19H21N3O3S2 and a molecular weight of 403.53 g/mol. Its IUPAC name is [2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate.

Molecular Properties

Compound Name[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate
PubChem CID7736018
Molecular FormulaC19H21N3O3S2
Molecular Weight403.53 g/mol
Exact Mass403.10
IUPAC Name[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate
SMILESCCCn1c(C)cc(C(=O)COC(=O)CSc2ncnc3sccc23)c1C
InChIInChI=1S/C19H21N3O3S2/c1-4-6-22-12(2)8-15(13(22)3)16(23)9-25-17(24)10-27-19-14-5-7-26-18(14)20-11-21-19/h5,7-8,11H,4,6,9-10H2,1-3H3
InChIKeyQTQFKZVJLXTTJG-UHFFFAOYSA-N
XLogP4.04
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.53
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze [2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate with MolForge

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Related Compounds

[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl] 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate
CID 4856574
1-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-thieno[2,3-d]pyrimidin-4-ylsulfanylethanone
CID 7889173
1-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-thieno[2,3-d]pyrimidin-4-ylsulfanylethanone
CID 4596542
[2-(4-ethylphenyl)-2-oxoethyl] 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate
CID 7735739
phenacyl 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate
CID 7742490
[2-(dimethylamino)-2-oxoethyl] 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate
CID 7735649
[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate
CID 7742507
[2-(3-fluorophenyl)-2-oxoethyl] 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate
CID 8676488
[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetate
CID 7212246
[2-(1-methyl-2-oxo-3H-indol-5-yl)-2-oxoethyl] 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate
CID 8951668
2-hydroxyethyl 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate
CID 24518916
methyl 2-[[2-(2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetyl)oxyacetyl]amino]acetate
CID 7735786

Frequently Asked Questions

What is the IUPAC name of [2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate?
The IUPAC name of [2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate (CID 7736018) is [2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate.
What is the SMILES notation for [2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate?
The canonical SMILES for [2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate is CCCn1c(C)cc(C(=O)COC(=O)CSc2ncnc3sccc23)c1C.
What is the InChIKey of [2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate?
The InChIKey is QTQFKZVJLXTTJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O3S2/c1-4-6-22-12(2)8-15(13(22)3)16(23)9-25-17(24)10-27-19-14-5-7-26-18(14)20-11-21-19/h5,7-8,11H,4,6,9-10H2,1-3H3.
What are the key properties of [2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate?
[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate has a molecular weight of 403.53 g/mol, XLogP of 4.04, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate is sourced from PubChem (CID 7736018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).