[2-oxo-2-[[phenyl(thiophen-2-yl)methyl]amino]ethyl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate

C21H21N3O3S2 — CID 46606399

IUPAC[2-oxo-2-[[phenyl(thiophen-2-yl)methyl]amino]ethyl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate
SMILESCc1cc(C)nc(SCC(=O)OCC(=O)NC(c2ccccc2)c2cccs2)n1
InChIInChI=1S/C21H21N3O3S2/c1-14-11-15(2)23-21(22-14)29-13-19(26)27-12-18(25)24-20(17-9-6-10-28-17)16-7-4-3-5-8-16/h3-11,20H,12-13H2,1-2H3,(H,24,25)
InChIKeyJLQPZCQOIPNTEQ-UHFFFAOYSA-N
MW427.55 g/mol
LogP3.70
Rot. Bonds8

About [2-oxo-2-[[phenyl(thiophen-2-yl)methyl]amino]ethyl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate

[2-oxo-2-[[phenyl(thiophen-2-yl)methyl]amino]ethyl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate (PubChem CID 46606399) has the molecular formula C21H21N3O3S2 and a molecular weight of 427.55 g/mol. Its IUPAC name is [2-oxo-2-[[phenyl(thiophen-2-yl)methyl]amino]ethyl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate.

Molecular Properties

Compound Name[2-oxo-2-[[phenyl(thiophen-2-yl)methyl]amino]ethyl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate
PubChem CID46606399
Molecular FormulaC21H21N3O3S2
Molecular Weight427.55 g/mol
Exact Mass427.10
IUPAC Name[2-oxo-2-[[phenyl(thiophen-2-yl)methyl]amino]ethyl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate
SMILESCc1cc(C)nc(SCC(=O)OCC(=O)NC(c2ccccc2)c2cccs2)n1
InChIInChI=1S/C21H21N3O3S2/c1-14-11-15(2)23-21(22-14)29-13-19(26)27-12-18(25)24-20(17-9-6-10-28-17)16-7-4-3-5-8-16/h3-11,20H,12-13H2,1-2H3,(H,24,25)
InChIKeyJLQPZCQOIPNTEQ-UHFFFAOYSA-N
XLogP3.70
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.55
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [2-oxo-2-[[phenyl(thiophen-2-yl)methyl]amino]ethyl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate with MolForge

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Related Compounds

2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-[(S)-phenyl(thiophen-2-yl)methyl]acetamide
CID 8806674
methyl 2-[[2-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]oxyacetyl]amino]-3-phenylpropanoate
CID 55398411
[2-oxo-2-[[phenyl(thiophen-2-yl)methyl]amino]ethyl] 2-(4-methylphenyl)acetate
CID 46611974
ethyl 2-[2-oxo-2-[[(S)-phenyl(thiophen-2-yl)methyl]amino]ethyl]sulfanylacetate
CID 9286941
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-(1-thiophen-2-ylethyl)acetamide
CID 42990207
[2-oxo-2-[[(R)-phenyl(thiophen-2-yl)methyl]amino]ethyl] (2S)-2-phenylbutanoate
CID 9230022
2-ethoxy-N-[phenyl(thiophen-2-yl)methyl]acetamide
CID 60682552
[2-oxo-2-[[(S)-phenyl(thiophen-2-yl)methyl]amino]ethyl] (E)-but-2-enoate
CID 9081020
2-(3,5-dimethylphenoxy)-N-[(S)-phenyl(thiophen-2-yl)methyl]acetamide
CID 8853783
[2-oxo-2-[[(S)-phenyl(thiophen-2-yl)methyl]amino]ethyl] 2-(2-nitrophenyl)acetate
CID 9344318
2-phenoxy-N-[(S)-phenyl(thiophen-2-yl)methyl]acetamide
CID 8820676
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate
CID 8902818

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[[phenyl(thiophen-2-yl)methyl]amino]ethyl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate?
The IUPAC name of [2-oxo-2-[[phenyl(thiophen-2-yl)methyl]amino]ethyl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate (CID 46606399) is [2-oxo-2-[[phenyl(thiophen-2-yl)methyl]amino]ethyl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate.
What is the SMILES notation for [2-oxo-2-[[phenyl(thiophen-2-yl)methyl]amino]ethyl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate?
The canonical SMILES for [2-oxo-2-[[phenyl(thiophen-2-yl)methyl]amino]ethyl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate is Cc1cc(C)nc(SCC(=O)OCC(=O)NC(c2ccccc2)c2cccs2)n1.
What is the InChIKey of [2-oxo-2-[[phenyl(thiophen-2-yl)methyl]amino]ethyl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate?
The InChIKey is JLQPZCQOIPNTEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O3S2/c1-14-11-15(2)23-21(22-14)29-13-19(26)27-12-18(25)24-20(17-9-6-10-28-17)16-7-4-3-5-8-16/h3-11,20H,12-13H2,1-2H3,(H,24,25).
What are the key properties of [2-oxo-2-[[phenyl(thiophen-2-yl)methyl]amino]ethyl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate?
[2-oxo-2-[[phenyl(thiophen-2-yl)methyl]amino]ethyl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate has a molecular weight of 427.55 g/mol, XLogP of 3.70, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[[phenyl(thiophen-2-yl)methyl]amino]ethyl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate is sourced from PubChem (CID 46606399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).