(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate

C17H18N4O3S2 — CID 8534134

IUPAC(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate
SMILESCSc1nc(C)c(CCC(=O)OCc2nc(-c3cccs3)no2)c(C)n1
InChIInChI=1S/C17H18N4O3S2/c1-10-12(11(2)19-17(18-10)25-3)6-7-15(22)23-9-14-20-16(21-24-14)13-5-4-8-26-13/h4-5,8H,6-7,9H2,1-3H3
InChIKeyDMYQJUPBBWMKOQ-UHFFFAOYSA-N
MW390.49 g/mol
LogP3.60
Rot. Bonds7

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

(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate (PubChem CID 8534134) has the molecular formula C17H18N4O3S2 and a molecular weight of 390.49 g/mol. Its IUPAC name is (3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate.

Molecular Properties

Compound Name(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate
PubChem CID8534134
Molecular FormulaC17H18N4O3S2
Molecular Weight390.49 g/mol
Exact Mass390.08
IUPAC Name(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate
SMILESCSc1nc(C)c(CCC(=O)OCc2nc(-c3cccs3)no2)c(C)n1
InChIInChI=1S/C17H18N4O3S2/c1-10-12(11(2)19-17(18-10)25-3)6-7-15(22)23-9-14-20-16(21-24-14)13-5-4-8-26-13/h4-5,8H,6-7,9H2,1-3H3
InChIKeyDMYQJUPBBWMKOQ-UHFFFAOYSA-N
XLogP3.60
TPSA91.00 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.49
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanoate
CID 31659811
(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl 4-methylsulfanylbenzoate
CID 8508147
(2-ethyl-1,3-thiazol-4-yl)methyl 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate
CID 55531610
(2R)-2-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methoxy]propanoic acid
CID 104875022
(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl 2-chloro-4,6-dimethylpyridine-3-carboxylate
CID 8511487
[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate
CID 8667973
3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[5-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)pentyl]propanamide
CID 24550874
(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl 2-(thiophene-2-carbonylamino)propanoate
CID 55484421
(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl 3-[(3-chlorophenyl)sulfonylamino]propanoate
CID 46805218
(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanoate
CID 31659870
(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl 2-[(4-phenoxybenzoyl)amino]acetate
CID 18266905
N-methoxy-N-methyl-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanamide
CID 134012548

Frequently Asked Questions

What is the IUPAC name of (3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate?
The IUPAC name of (3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate (CID 8534134) is (3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate.
What is the SMILES notation for (3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate?
The canonical SMILES for (3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate is CSc1nc(C)c(CCC(=O)OCc2nc(-c3cccs3)no2)c(C)n1.
What is the InChIKey of (3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate?
The InChIKey is DMYQJUPBBWMKOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O3S2/c1-10-12(11(2)19-17(18-10)25-3)6-7-15(22)23-9-14-20-16(21-24-14)13-5-4-8-26-13/h4-5,8H,6-7,9H2,1-3H3.
What are the key properties of (3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate?
(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate has a molecular weight of 390.49 g/mol, XLogP of 3.60, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate is sourced from PubChem (CID 8534134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).