1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-(5,6-dimethyl-2-propan-2-ylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone

C20H29N3OS2 — CID 1440744

IUPAC1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-(5,6-dimethyl-2-propan-2-ylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone
SMILESCc1sc2nc(C(C)C)nc(SCC(=O)N3[C@H](C)CCC[C@@H]3C)c2c1C
InChIInChI=1S/C20H29N3OS2/c1-11(2)18-21-19(17-14(5)15(6)26-20(17)22-18)25-10-16(24)23-12(3)8-7-9-13(23)4/h11-13H,7-10H2,1-6H3/t12-,13+
InChIKeySAIXLLLENBPVGA-BETUJISGSA-N
MW391.61 g/mol
LogP5.31
Rot. Bonds4

About 1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-(5,6-dimethyl-2-propan-2-ylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone

1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-(5,6-dimethyl-2-propan-2-ylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone (PubChem CID 1440744) has the molecular formula C20H29N3OS2 and a molecular weight of 391.61 g/mol. Its IUPAC name is 1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-(5,6-dimethyl-2-propan-2-ylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone.

Molecular Properties

Compound Name1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-(5,6-dimethyl-2-propan-2-ylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone
PubChem CID1440744
Molecular FormulaC20H29N3OS2
Molecular Weight391.61 g/mol
Exact Mass391.18
IUPAC Name1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-(5,6-dimethyl-2-propan-2-ylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone
SMILESCc1sc2nc(C(C)C)nc(SCC(=O)N3[C@H](C)CCC[C@@H]3C)c2c1C
InChIInChI=1S/C20H29N3OS2/c1-11(2)18-21-19(17-14(5)15(6)26-20(17)22-18)25-10-16(24)23-12(3)8-7-9-13(23)4/h11-13H,7-10H2,1-6H3/t12-,13+
InChIKeySAIXLLLENBPVGA-BETUJISGSA-N
XLogP5.31
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.61
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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
2-(5,6-dimethyl-2-propan-2-ylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-1-[(2S)-2-methylpiperidin-1-yl]ethanone
CID 1440762
N-cyclopropyl-2-(5,6-dimethyl-2-propan-2-ylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide
CID 3218952
2-(5,6-dimethyl-2-propan-2-ylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetate
CID 7130423
N-cyclohexyl-2-(5,6-dimethyl-2-propan-2-ylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide
CID 1440736
2-(2-ethyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-1-[(2S)-2-methylpiperidin-1-yl]ethanone
CID 1463213
[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetate
CID 7212411
2-(5,6-dimethyl-2-propan-2-ylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 655538
1-(azepan-1-yl)-2-(2-cyclopropyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone
CID 1466876
2-(5,6-dimethyl-2-propan-2-ylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-N-(2-methoxyphenyl)acetamide
CID 1440726
methyl 2-[[2-(5,6-dimethyl-2-propan-2-ylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]amino]benzoate
CID 1440729

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-(5,6-dimethyl-2-propan-2-ylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone?
The IUPAC name of 1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-(5,6-dimethyl-2-propan-2-ylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone (CID 1440744) is 1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-(5,6-dimethyl-2-propan-2-ylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone.
What is the SMILES notation for 1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-(5,6-dimethyl-2-propan-2-ylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone?
The canonical SMILES for 1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-(5,6-dimethyl-2-propan-2-ylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone is Cc1sc2nc(C(C)C)nc(SCC(=O)N3[C@H](C)CCC[C@@H]3C)c2c1C.
What is the InChIKey of 1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-(5,6-dimethyl-2-propan-2-ylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone?
The InChIKey is SAIXLLLENBPVGA-BETUJISGSA-N. The full InChI is InChI=1S/C20H29N3OS2/c1-11(2)18-21-19(17-14(5)15(6)26-20(17)22-18)25-10-16(24)23-12(3)8-7-9-13(23)4/h11-13H,7-10H2,1-6H3/t12-,13+.
What are the key properties of 1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-(5,6-dimethyl-2-propan-2-ylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone?
1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-(5,6-dimethyl-2-propan-2-ylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone has a molecular weight of 391.61 g/mol, XLogP of 5.31, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-(5,6-dimethyl-2-propan-2-ylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone is sourced from PubChem (CID 1440744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).