(2-ethyl-1,3-thiazol-4-yl)methyl 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate

C16H21N3O2S2 — CID 55531610

IUPAC(2-ethyl-1,3-thiazol-4-yl)methyl 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate
SMILESCCc1nc(COC(=O)CCc2c(C)nc(SC)nc2C)cs1
InChIInChI=1S/C16H21N3O2S2/c1-5-14-19-12(9-23-14)8-21-15(20)7-6-13-10(2)17-16(22-4)18-11(13)3/h9H,5-8H2,1-4H3
InChIKeyJHPCMQBWNJYOHU-UHFFFAOYSA-N
MW351.50 g/mol
LogP3.51
Rot. Bonds7

About (2-ethyl-1,3-thiazol-4-yl)methyl 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate

(2-ethyl-1,3-thiazol-4-yl)methyl 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate (PubChem CID 55531610) has the molecular formula C16H21N3O2S2 and a molecular weight of 351.50 g/mol. Its IUPAC name is (2-ethyl-1,3-thiazol-4-yl)methyl 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate.

Molecular Properties

Compound Name(2-ethyl-1,3-thiazol-4-yl)methyl 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate
PubChem CID55531610
Molecular FormulaC16H21N3O2S2
Molecular Weight351.50 g/mol
Exact Mass351.11
IUPAC Name(2-ethyl-1,3-thiazol-4-yl)methyl 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate
SMILESCCc1nc(COC(=O)CCc2c(C)nc(SC)nc2C)cs1
InChIInChI=1S/C16H21N3O2S2/c1-5-14-19-12(9-23-14)8-21-15(20)7-6-13-10(2)17-16(22-4)18-11(13)3/h9H,5-8H2,1-4H3
InChIKeyJHPCMQBWNJYOHU-UHFFFAOYSA-N
XLogP3.51
TPSA64.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.50
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(2-ethyl-1,3-thiazol-4-yl)methyl hexanoate
CID 78842387
(2-ethyl-1,3-thiazol-4-yl)methyl 3,3-dimethylbutanoate
CID 78842414
(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate
CID 8534134
methyl 4-[3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoyloxymethyl]benzoate
CID 8529749
(8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate
CID 46646535
(2-ethyl-1,3-thiazol-4-yl)methyl 3-phenylmethoxypropanoate
CID 60541301
(3-fluoro-4-methoxyphenyl)methyl 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate
CID 55394257
(2-ethyl-1,3-thiazol-4-yl)methyl 4-oxo-4-(4-phenylphenyl)butanoate
CID 55541281
[2-[[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate
CID 8668001
ethyl 4-[2-[3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoyloxy]acetyl]piperazine-1-carboxylate
CID 8531548
[2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate
CID 8531591
[2-(3-methylbutan-2-ylamino)-2-oxoethyl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate
CID 46827653

Frequently Asked Questions

What is the IUPAC name of (2-ethyl-1,3-thiazol-4-yl)methyl 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate?
The IUPAC name of (2-ethyl-1,3-thiazol-4-yl)methyl 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate (CID 55531610) is (2-ethyl-1,3-thiazol-4-yl)methyl 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate.
What is the SMILES notation for (2-ethyl-1,3-thiazol-4-yl)methyl 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate?
The canonical SMILES for (2-ethyl-1,3-thiazol-4-yl)methyl 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate is CCc1nc(COC(=O)CCc2c(C)nc(SC)nc2C)cs1.
What is the InChIKey of (2-ethyl-1,3-thiazol-4-yl)methyl 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate?
The InChIKey is JHPCMQBWNJYOHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2S2/c1-5-14-19-12(9-23-14)8-21-15(20)7-6-13-10(2)17-16(22-4)18-11(13)3/h9H,5-8H2,1-4H3.
What are the key properties of (2-ethyl-1,3-thiazol-4-yl)methyl 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate?
(2-ethyl-1,3-thiazol-4-yl)methyl 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate has a molecular weight of 351.50 g/mol, XLogP of 3.51, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethyl-1,3-thiazol-4-yl)methyl 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate is sourced from PubChem (CID 55531610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).