ethyl 4-[(3R)-3-hydroxypiperidin-1-yl]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate

C16H21N3O3S — CID 35885013

IUPACethyl 4-[(3R)-3-hydroxypiperidin-1-yl]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2nc(C)nc(N3CCC[C@@H](O)C3)c2c1C
InChIInChI=1S/C16H21N3O3S/c1-4-22-16(21)13-9(2)12-14(17-10(3)18-15(12)23-13)19-7-5-6-11(20)8-19/h11,20H,4-8H2,1-3H3/t11-/m1/s1
InChIKeyGNKMZXZUEKXVEB-LLVKDONJSA-N
MW335.43 g/mol
LogP2.45
Rot. Bonds3

About ethyl 4-[(3R)-3-hydroxypiperidin-1-yl]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate

ethyl 4-[(3R)-3-hydroxypiperidin-1-yl]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 35885013) has the molecular formula C16H21N3O3S and a molecular weight of 335.43 g/mol. Its IUPAC name is ethyl 4-[(3R)-3-hydroxypiperidin-1-yl]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(3R)-3-hydroxypiperidin-1-yl]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID35885013
Molecular FormulaC16H21N3O3S
Molecular Weight335.43 g/mol
Exact Mass335.13
IUPAC Nameethyl 4-[(3R)-3-hydroxypiperidin-1-yl]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2nc(C)nc(N3CCC[C@@H](O)C3)c2c1C
InChIInChI=1S/C16H21N3O3S/c1-4-22-16(21)13-9(2)12-14(17-10(3)18-15(12)23-13)19-7-5-6-11(20)8-19/h11,20H,4-8H2,1-3H3/t11-/m1/s1
InChIKeyGNKMZXZUEKXVEB-LLVKDONJSA-N
XLogP2.45
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.43
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(3R)-3-hydroxypiperidin-1-yl]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 4-[(3R)-3-hydroxypiperidin-1-yl]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate (CID 35885013) is ethyl 4-[(3R)-3-hydroxypiperidin-1-yl]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 4-[(3R)-3-hydroxypiperidin-1-yl]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 4-[(3R)-3-hydroxypiperidin-1-yl]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate is CCOC(=O)c1sc2nc(C)nc(N3CCC[C@@H](O)C3)c2c1C.
What is the InChIKey of ethyl 4-[(3R)-3-hydroxypiperidin-1-yl]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is GNKMZXZUEKXVEB-LLVKDONJSA-N. The full InChI is InChI=1S/C16H21N3O3S/c1-4-22-16(21)13-9(2)12-14(17-10(3)18-15(12)23-13)19-7-5-6-11(20)8-19/h11,20H,4-8H2,1-3H3/t11-/m1/s1.
What are the key properties of ethyl 4-[(3R)-3-hydroxypiperidin-1-yl]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate?
ethyl 4-[(3R)-3-hydroxypiperidin-1-yl]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 335.43 g/mol, XLogP of 2.45, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(3R)-3-hydroxypiperidin-1-yl]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 35885013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).