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

C20H27N3O3S2 — CID 7743011

IUPAC[2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetate
SMILESCc1nc(SCC(=O)OCC(=O)N2C[C@H](C)C[C@H](C)C2)c2c(C)c(C)sc2n1
InChIInChI=1S/C20H27N3O3S2/c1-11-6-12(2)8-23(7-11)16(24)9-26-17(25)10-27-19-18-13(3)14(4)28-20(18)22-15(5)21-19/h11-12H,6-10H2,1-5H3/t11-,12+
InChIKeyZAGVQFDSVNLWRT-TXEJJXNPSA-N
MW421.59 g/mol
LogP3.76
Rot. Bonds5

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

[2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetate (PubChem CID 7743011) has the molecular formula C20H27N3O3S2 and a molecular weight of 421.59 g/mol. Its IUPAC name is [2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetate.

Molecular Properties

Compound Name[2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetate
PubChem CID7743011
Molecular FormulaC20H27N3O3S2
Molecular Weight421.59 g/mol
Exact Mass421.15
IUPAC Name[2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetate
SMILESCc1nc(SCC(=O)OCC(=O)N2C[C@H](C)C[C@H](C)C2)c2c(C)c(C)sc2n1
InChIInChI=1S/C20H27N3O3S2/c1-11-6-12(2)8-23(7-11)16(24)9-26-17(25)10-27-19-18-13(3)14(4)28-20(18)22-15(5)21-19/h11-12H,6-10H2,1-5H3/t11-,12+
InChIKeyZAGVQFDSVNLWRT-TXEJJXNPSA-N
XLogP3.76
TPSA72.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.59
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl] 2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetate
CID 7742590
(3,3-dimethyl-2-oxobutyl) 2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetate
CID 7742983
[2-(3-methylbutylamino)-2-oxoethyl] 2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetate
CID 7742618
propan-2-yl 2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetate
CID 858933
(2-anilino-2-oxoethyl) 2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetate
CID 7743088
1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-yl)sulfanyl]ethanone
CID 2466894
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
[(3R)-1,1-dioxothiolan-3-yl] 2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetate
CID 8952111
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetate
CID 7742890
ethyl 2-[(2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetate
CID 3200162
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 [2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetate?
The IUPAC name of [2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetate (CID 7743011) is [2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetate.
What is the SMILES notation for [2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetate?
The canonical SMILES for [2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetate is Cc1nc(SCC(=O)OCC(=O)N2C[C@H](C)C[C@H](C)C2)c2c(C)c(C)sc2n1.
What is the InChIKey of [2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetate?
The InChIKey is ZAGVQFDSVNLWRT-TXEJJXNPSA-N. The full InChI is InChI=1S/C20H27N3O3S2/c1-11-6-12(2)8-23(7-11)16(24)9-26-17(25)10-27-19-18-13(3)14(4)28-20(18)22-15(5)21-19/h11-12H,6-10H2,1-5H3/t11-,12+.
What are the key properties of [2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetate?
[2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetate has a molecular weight of 421.59 g/mol, XLogP of 3.76, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetate is sourced from PubChem (CID 7743011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).