[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetate

C19H25N3O3S2 — CID 7212411

IUPAC[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetate
SMILESCc1sc2ncnc(SCC(=O)OCC(=O)N3[C@H](C)CCC[C@@H]3C)c2c1C
InChIInChI=1S/C19H25N3O3S2/c1-11-6-5-7-12(2)22(11)15(23)8-25-16(24)9-26-18-17-13(3)14(4)27-19(17)21-10-20-18/h10-12H,5-9H2,1-4H3/t11-,12+
InChIKeyOAUQDROUDZOKSI-TXEJJXNPSA-N
MW407.56 g/mol
LogP3.73
Rot. Bonds5

About [2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetate

[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetate (PubChem CID 7212411) has the molecular formula C19H25N3O3S2 and a molecular weight of 407.56 g/mol. Its IUPAC name is [2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetate.

Molecular Properties

Compound Name[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetate
PubChem CID7212411
Molecular FormulaC19H25N3O3S2
Molecular Weight407.56 g/mol
Exact Mass407.13
IUPAC Name[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetate
SMILESCc1sc2ncnc(SCC(=O)OCC(=O)N3[C@H](C)CCC[C@@H]3C)c2c1C
InChIInChI=1S/C19H25N3O3S2/c1-11-6-5-7-12(2)22(11)15(23)8-25-16(24)9-26-18-17-13(3)14(4)27-19(17)21-10-20-18/h10-12H,5-9H2,1-4H3/t11-,12+
InChIKeyOAUQDROUDZOKSI-TXEJJXNPSA-N
XLogP3.73
TPSA72.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.56
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] 2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetate
CID 7212253
[2-(4-chlorophenyl)-2-oxoethyl] 2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetate
CID 7212323
[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetate
CID 7212246
1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone
CID 1435406
1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone
CID 1435403
N-cyclohexyl-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-N-methylacetamide
CID 865963
2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-1-piperidin-1-ylethanone
CID 798359
[(3R)-2-oxooxolan-3-yl] 2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetate
CID 7212320
1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)ethanone
CID 1176276
1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone
CID 17431173
2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-N-(2-methylcyclohexyl)acetamide
CID 3137198
[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetate
CID 7212273

Frequently Asked Questions

What is the IUPAC name of [2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetate?
The IUPAC name of [2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetate (CID 7212411) is [2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetate.
What is the SMILES notation for [2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetate?
The canonical SMILES for [2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetate is Cc1sc2ncnc(SCC(=O)OCC(=O)N3[C@H](C)CCC[C@@H]3C)c2c1C.
What is the InChIKey of [2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetate?
The InChIKey is OAUQDROUDZOKSI-TXEJJXNPSA-N. The full InChI is InChI=1S/C19H25N3O3S2/c1-11-6-5-7-12(2)22(11)15(23)8-25-16(24)9-26-18-17-13(3)14(4)27-19(17)21-10-20-18/h10-12H,5-9H2,1-4H3/t11-,12+.
What are the key properties of [2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetate?
[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetate has a molecular weight of 407.56 g/mol, XLogP of 3.73, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetate is sourced from PubChem (CID 7212411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).