ethyl (3S)-1-(2,5-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-3-carboxylate

C16H21N3O2S — CID 133492847

IUPACethyl (3S)-1-(2,5-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CCCN(c2nc(C)nc3scc(C)c23)C1
InChIInChI=1S/C16H21N3O2S/c1-4-21-16(20)12-6-5-7-19(8-12)14-13-10(2)9-22-15(13)18-11(3)17-14/h9,12H,4-8H2,1-3H3/t12-/m0/s1
InChIKeyGPDAVKCNSWSPON-LBPRGKRZSA-N
MW319.43 g/mol
LogP3.09
Rot. Bonds3

About ethyl (3S)-1-(2,5-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-3-carboxylate

ethyl (3S)-1-(2,5-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-3-carboxylate (PubChem CID 133492847) has the molecular formula C16H21N3O2S and a molecular weight of 319.43 g/mol. Its IUPAC name is ethyl (3S)-1-(2,5-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-1-(2,5-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-3-carboxylate
PubChem CID133492847
Molecular FormulaC16H21N3O2S
Molecular Weight319.43 g/mol
Exact Mass319.14
IUPAC Nameethyl (3S)-1-(2,5-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CCCN(c2nc(C)nc3scc(C)c23)C1
InChIInChI=1S/C16H21N3O2S/c1-4-21-16(20)12-6-5-7-19(8-12)14-13-10(2)9-22-15(13)18-11(3)17-14/h9,12H,4-8H2,1-3H3/t12-/m0/s1
InChIKeyGPDAVKCNSWSPON-LBPRGKRZSA-N
XLogP3.09
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.43
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl (3R)-1-(2,5-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-3-carboxylate
CID 133484605
ethyl (3S)-1-(2-methyl-5,6,7,8-tetrahydroquinazolin-4-yl)piperidine-3-carboxylate
CID 133472617
ethyl 1-(7-methylthieno[3,2-d]pyrimidin-4-yl)piperidine-3-carboxylate
CID 102687115
(2R)-1-(2,5-dimethylthieno[2,3-d]pyrimidin-4-yl)pyrrolidine-2-carboxylic acid
CID 122051751
ethyl 1-(2-ethyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-3-carboxylate
CID 91965516
methyl 1-(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperidine-3-carboxylate
CID 17433348
ethyl 1-(5-amino-6-pyrrolidin-1-ylpyrimidin-4-yl)piperidine-3-carboxylate
CID 19137273
ethyl (3S)-1-(6-pyrrolidin-1-yl-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl)piperidine-3-carboxylate
CID 51904879
ethyl 1-phthalazin-1-ylpiperidine-3-carboxylate
CID 60631772
ethyl 1-(2-benzyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperidine-3-carboxylate
CID 5048246
2,5-dimethyl-4-[3-[(1-methylimidazol-2-yl)methyl]piperidin-1-yl]thieno[2,3-d]pyrimidine
CID 133492865
[2-(3-ethoxycarbonylpiperidin-1-yl)pyrimidin-5-yl]boronic acid
CID 142400989

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-1-(2,5-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-3-carboxylate?
The IUPAC name of ethyl (3S)-1-(2,5-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-3-carboxylate (CID 133492847) is ethyl (3S)-1-(2,5-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3S)-1-(2,5-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-3-carboxylate?
The canonical SMILES for ethyl (3S)-1-(2,5-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-3-carboxylate is CCOC(=O)[C@H]1CCCN(c2nc(C)nc3scc(C)c23)C1.
What is the InChIKey of ethyl (3S)-1-(2,5-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-3-carboxylate?
The InChIKey is GPDAVKCNSWSPON-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H21N3O2S/c1-4-21-16(20)12-6-5-7-19(8-12)14-13-10(2)9-22-15(13)18-11(3)17-14/h9,12H,4-8H2,1-3H3/t12-/m0/s1.
What are the key properties of ethyl (3S)-1-(2,5-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-3-carboxylate?
ethyl (3S)-1-(2,5-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-3-carboxylate has a molecular weight of 319.43 g/mol, XLogP of 3.09, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-1-(2,5-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-3-carboxylate is sourced from PubChem (CID 133492847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).