[2-[[(1R)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate

C20H21N3O3S2 — CID 7735497

IUPAC[2-[[(1R)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate
SMILESCc1ccc([C@@H](C)NC(=O)COC(=O)CSc2ncnc3sccc23)cc1C
InChIInChI=1S/C20H21N3O3S2/c1-12-4-5-15(8-13(12)2)14(3)23-17(24)9-26-18(25)10-28-20-16-6-7-27-19(16)21-11-22-20/h4-8,11,14H,9-10H2,1-3H3,(H,23,24)/t14-/m1/s1
InChIKeyPQHBPLOYFFTFLY-CQSZACIVSA-N
MW415.54 g/mol
LogP3.82
Rot. Bonds7

About [2-[[(1R)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate

[2-[[(1R)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate (PubChem CID 7735497) has the molecular formula C20H21N3O3S2 and a molecular weight of 415.54 g/mol. Its IUPAC name is [2-[[(1R)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate.

Molecular Properties

Compound Name[2-[[(1R)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate
PubChem CID7735497
Molecular FormulaC20H21N3O3S2
Molecular Weight415.54 g/mol
Exact Mass415.10
IUPAC Name[2-[[(1R)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate
SMILESCc1ccc([C@@H](C)NC(=O)COC(=O)CSc2ncnc3sccc23)cc1C
InChIInChI=1S/C20H21N3O3S2/c1-12-4-5-15(8-13(12)2)14(3)23-17(24)9-26-18(25)10-28-20-16-6-7-27-19(16)21-11-22-20/h4-8,11,14H,9-10H2,1-3H3,(H,23,24)/t14-/m1/s1
InChIKeyPQHBPLOYFFTFLY-CQSZACIVSA-N
XLogP3.82
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.54
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [2-[[(1R)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate with MolForge

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Related Compounds

[2-(2-methylpropylamino)-2-oxoethyl] 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate
CID 7735780
methyl 2-[[2-(2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetyl)oxyacetyl]amino]acetate
CID 7735786
[2-oxo-2-(2-phenoxyethylamino)ethyl] 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate
CID 8565787
[2-(dimethylamino)-2-oxoethyl] 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate
CID 7735649
[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate
CID 7735749
phenacyl 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate
CID 7742490
[2-[[(1R)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 2-(1,3-benzothiazol-2-ylsulfanyl)acetate
CID 7898857
[2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate
CID 11914450
[(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate
CID 8954290
[2-(4-ethylphenyl)-2-oxoethyl] 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate
CID 7735739
N-[(1S)-1-(furan-2-yl)ethyl]-2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetamide
CID 41078126
[(2S)-1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate
CID 8951579

Frequently Asked Questions

What is the IUPAC name of [2-[[(1R)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate?
The IUPAC name of [2-[[(1R)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate (CID 7735497) is [2-[[(1R)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate.
What is the SMILES notation for [2-[[(1R)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate?
The canonical SMILES for [2-[[(1R)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate is Cc1ccc([C@@H](C)NC(=O)COC(=O)CSc2ncnc3sccc23)cc1C.
What is the InChIKey of [2-[[(1R)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate?
The InChIKey is PQHBPLOYFFTFLY-CQSZACIVSA-N. The full InChI is InChI=1S/C20H21N3O3S2/c1-12-4-5-15(8-13(12)2)14(3)23-17(24)9-26-18(25)10-28-20-16-6-7-27-19(16)21-11-22-20/h4-8,11,14H,9-10H2,1-3H3,(H,23,24)/t14-/m1/s1.
What are the key properties of [2-[[(1R)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate?
[2-[[(1R)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate has a molecular weight of 415.54 g/mol, XLogP of 3.82, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1R)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate is sourced from PubChem (CID 7735497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).