[(3R)-1,1-dioxothiolan-3-yl] 2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetate

C15H18N2O4S3 — CID 8952111

IUPAC[(3R)-1,1-dioxothiolan-3-yl] 2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetate
SMILESCc1nc(SCC(=O)O[C@@H]2CCS(=O)(=O)C2)c2c(C)c(C)sc2n1
InChIInChI=1S/C15H18N2O4S3/c1-8-9(2)23-15-13(8)14(16-10(3)17-15)22-6-12(18)21-11-4-5-24(19,20)7-11/h11H,4-7H2,1-3H3/t11-/m1/s1
InChIKeyMXJMEOGVVRNCMQ-LLVKDONJSA-N
MW386.52 g/mol
LogP2.44
Rot. Bonds4

About [(3R)-1,1-dioxothiolan-3-yl] 2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetate

[(3R)-1,1-dioxothiolan-3-yl] 2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetate (PubChem CID 8952111) has the molecular formula C15H18N2O4S3 and a molecular weight of 386.52 g/mol. Its IUPAC name is [(3R)-1,1-dioxothiolan-3-yl] 2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetate.

Molecular Properties

Compound Name[(3R)-1,1-dioxothiolan-3-yl] 2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetate
PubChem CID8952111
Molecular FormulaC15H18N2O4S3
Molecular Weight386.52 g/mol
Exact Mass386.04
IUPAC Name[(3R)-1,1-dioxothiolan-3-yl] 2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetate
SMILESCc1nc(SCC(=O)O[C@@H]2CCS(=O)(=O)C2)c2c(C)c(C)sc2n1
InChIInChI=1S/C15H18N2O4S3/c1-8-9(2)23-15-13(8)14(16-10(3)17-15)22-6-12(18)21-11-4-5-24(19,20)7-11/h11H,4-7H2,1-3H3/t11-/m1/s1
InChIKeyMXJMEOGVVRNCMQ-LLVKDONJSA-N
XLogP2.44
TPSA86.22 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.52
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

N-[(3R)-1,1-dioxothiolan-3-yl]-N-phenyl-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide
CID 41208774
propan-2-yl 2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetate
CID 858933
N-benzyl-N-[(3R)-1,1-dioxothiolan-3-yl]-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide
CID 40858550
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetate
CID 7742890
1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone
CID 1435403
1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone
CID 1435406
(3,3-dimethyl-2-oxobutyl) 2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetate
CID 7742983
ethyl 4-[2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl]sulfanyl-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate
CID 2550998
N-cycloheptyl-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide
CID 4822106
[2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetate
CID 7743011
N-[(1S,2S)-2-methylcyclohexyl]-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide
CID 7680409
N'-acetyl-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetohydrazide
CID 7680254

Frequently Asked Questions

What is the IUPAC name of [(3R)-1,1-dioxothiolan-3-yl] 2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetate?
The IUPAC name of [(3R)-1,1-dioxothiolan-3-yl] 2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetate (CID 8952111) is [(3R)-1,1-dioxothiolan-3-yl] 2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetate.
What is the SMILES notation for [(3R)-1,1-dioxothiolan-3-yl] 2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetate?
The canonical SMILES for [(3R)-1,1-dioxothiolan-3-yl] 2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetate is Cc1nc(SCC(=O)O[C@@H]2CCS(=O)(=O)C2)c2c(C)c(C)sc2n1.
What is the InChIKey of [(3R)-1,1-dioxothiolan-3-yl] 2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetate?
The InChIKey is MXJMEOGVVRNCMQ-LLVKDONJSA-N. The full InChI is InChI=1S/C15H18N2O4S3/c1-8-9(2)23-15-13(8)14(16-10(3)17-15)22-6-12(18)21-11-4-5-24(19,20)7-11/h11H,4-7H2,1-3H3/t11-/m1/s1.
What are the key properties of [(3R)-1,1-dioxothiolan-3-yl] 2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetate?
[(3R)-1,1-dioxothiolan-3-yl] 2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetate has a molecular weight of 386.52 g/mol, XLogP of 2.44, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1,1-dioxothiolan-3-yl] 2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetate is sourced from PubChem (CID 8952111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).